3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,9-diene

General Information

Mainterm3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,9-diene
CAS Reg.No.(or other ID)1800-91-5
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID102163
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodeca-1,9-diene
InChIInChI=1S/C10H6F12/c1-3-5(11,12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)4-2/h3-4H,1-2H2
InChI KeyPDFSXHZXNZCKNF-UHFFFAOYSA-N
Canonical SMILESC=CC(C(C(C(C(C(C=C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Molecular FormulaC10H6F12
Wikipediadodecafluoro-1,9-decadiene

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight354.139
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Complexity405.0
CACTVS Substructure Key Fingerprint A A A D c Y B w A c 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 Q A A A A A A C A C A A B A A A A A A A A C A A C B C A A A A A A A g A A A I A A A A A A g A A A I A A A A A A A A A g A A A A A E A g 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 = =
Topological Polar Surface Area0.0
Monoisotopic Mass354.028
Exact Mass354.028
XLogP3None
XLogP3-AA5.5
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count22
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9883
Human Intestinal AbsorptionHIA+0.9844
Caco-2 PermeabilityCaco2+0.7031
P-glycoprotein SubstrateNon-substrate0.8639
P-glycoprotein InhibitorNon-inhibitor0.9163
Non-inhibitor0.9386
Renal Organic Cation TransporterNon-inhibitor0.9167
Distribution
Subcellular localizationMitochondria0.4312
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8591
CYP450 2D6 SubstrateNon-substrate0.7525
CYP450 3A4 SubstrateNon-substrate0.7355
CYP450 1A2 InhibitorNon-inhibitor0.6969
CYP450 2C9 InhibitorNon-inhibitor0.8314
CYP450 2D6 InhibitorNon-inhibitor0.9538
CYP450 2C19 InhibitorNon-inhibitor0.7923
CYP450 3A4 InhibitorNon-inhibitor0.8665
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8658
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9895
Non-inhibitor0.9355
AMES ToxicityNon AMES toxic0.7842
CarcinogensCarcinogens 0.7299
Fish ToxicityHigh FHMT0.9325
Tetrahymena Pyriformis ToxicityHigh TPT0.9560
Honey Bee ToxicityHigh HBT0.8673
BiodegradationNot ready biodegradable0.9913
Acute Oral ToxicityIII0.7124
Carcinogenicity (Three-class)Non-required0.5715

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.9440LogS
Caco-2 Permeability1.5791LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0137LD50, mol/kg
Fish Toxicity0.3541pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4795pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganohalogen compounds
ClassOrganofluorides
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentOrganofluorides
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsHydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as organofluorides. These are compounds containing a chemical bond between a carbon atom and a fluorine atom.

From ClassyFire