2-perfluoroalkylethyl acrylate

Mainterm	2-perfluoroalkylethyl acrylate
CAS Reg.No.(or other ID)	65605-70-1
Regnum

From www.fda.gov

2D Structure
CID	14671033
IUPAC Name	3,3,3-trifluoropropyl prop-2-enoate
InChI	InChI=1S/C6H7F3O2/c1-2-5(10)11-4-3-6(7,8)9/h2H,1,3-4H2
InChI Key	NWBWGFFZPIVONT-UHFFFAOYSA-N
Canonical SMILES	C=CC(=O)OCCC(F)(F)F
Molecular Formula	C6H7F3O2

From Pubchem

Property Name	Property Value
Molecular Weight	168.115
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Complexity	150.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g M Y A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G w A A A A A A C A C g g B I A C A A A B A C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A A C A A A A A A A A I I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	168.04
Exact Mass	168.04
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9937
Human Intestinal Absorption	HIA+	0.9895
Caco-2 Permeability	Caco2+	0.6017
P-glycoprotein Substrate	Non-substrate	0.8624
P-glycoprotein Inhibitor	Non-inhibitor	0.8432
P-glycoprotein Inhibitor	Non-inhibitor	0.8355
Renal Organic Cation Transporter	Non-inhibitor	0.8758
Distribution
Subcellular localization	Mitochondria	0.7270
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8787
CYP450 2D6 Substrate	Non-substrate	0.8841
CYP450 3A4 Substrate	Non-substrate	0.6512
CYP450 1A2 Inhibitor	Non-inhibitor	0.5465
CYP450 2C9 Inhibitor	Non-inhibitor	0.8334
CYP450 2D6 Inhibitor	Non-inhibitor	0.9248
CYP450 2C19 Inhibitor	Non-inhibitor	0.6700
CYP450 3A4 Inhibitor	Non-inhibitor	0.8333
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8804
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9546
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9236
AMES Toxicity	Non AMES toxic	0.5336
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9089
Tetrahymena Pyriformis Toxicity	High TPT	0.9990
Honey Bee Toxicity	High HBT	0.8563
Biodegradation	Not ready biodegradable	0.8689
Acute Oral Toxicity	II	0.4756
Carcinogenicity (Three-class)	Non-required	0.5010

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8414	LogS
Caco-2 Permeability	1.3277	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.2889	LD50, mol/kg
Fish Toxicity	-0.2008	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3845	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Acrylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Acrylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Enoate esters Organofluorides Carbonyl compounds Alkyl fluorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).