2-amino-N-(2-chloro-4-fluorophenyl)benzamide

• ChemBase ID: 258344
• Molecular Formular: C13H10ClFN2O
• Molecular Mass: 264.6827032
• Monoisotopic Mass: 264.04656885
• SMILES: C(=O)(c1c(N)cccc1)Nc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)NC(=O)c1ccccc1N
• InChI: InChI=1S/C13H10ClFN2O/c14-10-7-8(15)5-6-12(10)17-13(18)9-3-1-2-4-11(9)16/h1-7H,16H2,(H,17,18)
• InChIKey: HTLFFIVHQKHSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-chloro-4-fluorophenyl)benzamide
• IUPAC Traditional name: 2-amino-N-(2-chloro-4-fluorophenyl)benzamide
• Synonyms: 2-amino-N-(2-chloro-4-fluorophenyl)benzamide

Database IDs

• MDL Number: MFCD08442742
• PubChem SID: 164314254
• PubChem CID: 16769541

CALCULATED PROPERTIES

• Acid pKa: 10.51156
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6328173
• LogD (pH = 7.4): 3.6326306
• Log P: 3.6329513
• Molar Refractivity: 71.3131 cm^3
• Polarizability: 25.661005 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%