4-{[(3-fluorophenyl)amino]methyl}benzamide

• ChemBase ID: 260068
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(c1ccc(CNc2cc(F)ccc2)cc1)N
• Canonical SMILES: Fc1cccc(c1)NCc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C14H13FN2O/c15-12-2-1-3-13(8-12)17-9-10-4-6-11(7-5-10)14(16)18/h1-8,17H,9H2,(H2,16,18)
• InChIKey: ASLRHGHIKQLKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-fluorophenyl)amino]methyl}benzamide
• IUPAC Traditional name: 4-{[(3-fluorophenyl)amino]methyl}benzamide
• Synonyms: 4-{[(3-fluorophenyl)amino]methyl}benzamide

Database IDs

• MDL Number: MFCD11152941
• PubChem SID: 164315978
• PubChem CID: 28580715

CALCULATED PROPERTIES

• Acid pKa: 14.487119
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1620157
• LogD (pH = 7.4): 2.1638162
• Log P: 2.1638393
• Molar Refractivity: 70.1592 cm^3
• Polarizability: 25.390442 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%