3-(3,5-Difluorophenyl)propanenitrile

HCID 14769735

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Basic information

CAS: 1057676-64-8
Standard SMILES: N#CCCc1cc(F)cc(F)c1
InChIKey: HALXUIOQICKWLL-UHFFFAOYSA-N
Molecular formula: C9H7F2N
Average molar mass: 167.15 g/mol
Monoisotopic mass: 167.05465555

Names & identifiers

Preferred name: 3-(3,5-Difluorophenyl)propanenitrile
IUPAC: 3-(3,5-difluorophenyl)propanenitrile

Names & synonyms

3-(3,5-DIFLUOROPHENYL)PROPANENITRILE1057676-64-8SCHEMBL83821953,5-DifluorophenylpropanenitrileSCHEMBL105463213,5-DifluorobenzenepropanenitrileDTXSID301299855AKOS006330179EN300-1868144

Database identifiers

CAS: 1057676-64-8
PubChem CID: 14769735
DTXSID: DTXSID301299855

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

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