Basic information
- CAS
231630-88-9- Standard SMILES
O=C(n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
RZZCMOKELUIWLJ-UHFFFAOYSA-N- Molecular formula
- C20HF35N2O
- Average molar mass
- 950.2 g/mol
- Monoisotopic mass
- 949.9529983
Names & identifiers
- Preferred name
- 3,5-Bis(perfluorohexyl)-1-(nonafluoropentanoyl)-1H-pyrazole
- IUPAC
- 1-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
Names & synonyms
3,5-Bis(perfluorohexyl)-1-(nonafluoropentanoyl)-1H-pyrazole231630-88-91-Pentanone, 1-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoro-C20HF35N2ODTXSID20893370MFCD01075252AKOS0160152751-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-oneNS001096531-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoro-pentan-1-one1-[3,5-Bis(tridecafluorohexyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
Database identifiers
- CAS
231630-88-9- PubChem CID
- 2736062
- DTXSID
DTXSID20893370
Properties
Computed structural properties
- XLogP
- 11.8
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 37
- Rotatable bonds
- 13
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,530
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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