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

• ChemBase ID: 271869
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(c1cc(NCc2ccc(F)cc2)ccc1)N
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)C(=O)N
• InChI: InChI=1S/C14H13FN2O/c15-12-6-4-10(5-7-12)9-17-13-3-1-2-11(8-13)14(16)18/h1-8,17H,9H2,(H2,16,18)
• InChIKey: MUJUVCOIMMGFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11159266
• PubChem SID: 164327779
• PubChem CID: 28650463

CALCULATED PROPERTIES

• Acid pKa: 14.678727
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1619635
• LogD (pH = 7.4): 2.1638157
• Log P: 2.1638393
• Molar Refractivity: 70.1592 cm^3
• Polarizability: 25.390423 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%