N-(3-cyanophenyl)-2-fluorobenzamide

• ChemBase ID: 256918
• Molecular Formular: C14H9FN2O
• Molecular Mass: 240.2324632
• Monoisotopic Mass: 240.06989114
• SMILES: C(=O)(c1c(F)cccc1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C14H9FN2O/c15-13-7-2-1-6-12(13)14(18)17-11-5-3-4-10(8-11)9-16/h1-8H,(H,17,18)
• InChIKey: FAWNNBNAYWSVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(3-cyanophenyl)-2-fluorobenzamide
• Synonyms: N-(3-cyanophenyl)-2-fluorobenzamide

Database IDs

• MDL Number: MFCD04070710
• PubChem SID: 164312828
• PubChem CID: 2707602

CALCULATED PROPERTIES

• Acid pKa: 10.303075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0639222
• LogD (pH = 7.4): 3.0634131
• Log P: 3.0639288
• Molar Refractivity: 67.5295 cm^3
• Polarizability: 24.428522 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%