perfluoro(8-cyano -5-methyl -3,6-dioxa -1-octene
General Information
| Mainterm | perfluoro(8-cyano -5-methyl -3,6-dioxa -1-octene |
| CAS Reg.No.(or other ID) | 69804-19-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 112160 |
| IUPAC Name | 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropanenitrile |
| InChI | InChI=1S/C8F13NO2/c9-2(10)3(11)23-8(20,21)5(14,6(15,16)17)24-7(18,19)4(12,13)1-22 |
| InChI Key | LYIPDZSLYLDLCU-UHFFFAOYSA-N |
| Canonical SMILES | C(#N)C(C(OC(C(OC(=C(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F |
| Molecular Formula | C8F13NO2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 389.072 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 6 |
| Complexity | 554.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B y M 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 D w A A A A A A C A Q B g B A A A A A A B A C Q B A A A A A A A C A A A A A A A A A A A A A A B g A A A A A A C A A A A A A 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 = = |
| Topological Polar Surface Area | 42.2 |
| Monoisotopic Mass | 388.972 |
| Exact Mass | 388.972 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem