N-(2-cyano-3-fluorophenyl)formamide

• ChemBase ID: 95600
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: N#Cc1c(cccc1F)NC=O
• Canonical SMILES: Fc1cccc(c1C#N)NC=O
• InChI: InChI=1S/C8H5FN2O/c9-7-2-1-3-8(11-5-12)6(7)4-10/h1-3,5H,(H,11,12)
• InChIKey: INLVQEHHHBRCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyano-3-fluorophenyl)formamide
• IUPAC Traditional name: N-(2-cyano-3-fluorophenyl)formamide
• Synonyms: N-(2-Cyano-3-fluorophenyl)formamide

Database IDs

• MDL Number: MFCD01566110
• PubChem SID: 162082249
• PubChem CID: 2780065

CALCULATED PROPERTIES

• Acid pKa: 12.978548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1610556
• LogD (pH = 7.4): 1.1610545
• Log P: 1.1610556
• Molar Refractivity: 42.3685 cm^3
• Polarizability: 14.936772 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true