5-amino-2-chloro-N-[(2-fluorophenyl)methyl]benzamide

• ChemBase ID: 258954
• Molecular Formular: C14H12ClFN2O
• Molecular Mass: 278.7092832
• Monoisotopic Mass: 278.06221891
• SMILES: c1(C(=O)NCc2c(F)cccc2)c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)C(=O)NCc1ccccc1F)Cl
• InChI: InChI=1S/C14H12ClFN2O/c15-12-6-5-10(17)7-11(12)14(19)18-8-9-3-1-2-4-13(9)16/h1-7H,8,17H2,(H,18,19)
• InChIKey: UEJWHFMOQQDNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
• IUPAC Traditional name: 5-amino-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
• Synonyms: 5-amino-2-chloro-N-[(2-fluorophenyl)methyl]benzamide

Database IDs

• MDL Number: MFCD09729112
• PubChem SID: 164314864
• PubChem CID: 16782414

CALCULATED PROPERTIES

• Acid pKa: 13.589757
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.689376
• LogD (pH = 7.4): 2.6898496
• Log P: 2.689856
• Molar Refractivity: 74.3673 cm^3
• Polarizability: 27.302633 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%