N-cyano-N-[3-(trifluoromethyl)phenyl]formamide

• ChemBase ID: 108187
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: FC(F)(F)c1cc(ccc1)N(C=O)C#N
• Canonical SMILES: O=CN(c1cccc(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C9H5F3N2O/c10-9(11,12)7-2-1-3-8(4-7)14(5-13)6-15/h1-4,6H
• InChIKey: CTVOQYHWJVQVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyano-N-[3-(trifluoromethyl)phenyl]formamide
• IUPAC Traditional name: N-cyano-N-[3-(trifluoromethyl)phenyl]formamide
• Synonyms: N-(3-TRIFLUOROMETHYLPHENYL)CYANOFORMAMIDE

Database IDs

• CAS Number: 15313-43-6
• PubChem SID: 162094059
• PubChem CID: 25022254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8846885
• LogD (pH = 7.4): 1.8846885
• Log P: 1.8846885
• Molar Refractivity: 46.479 cm^3
• Polarizability: 16.379793 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206385

MP Biomedicals Rare Chemical collection