4-(aminomethyl)-N-(4-fluorophenyl)benzamide

• ChemBase ID: 237443
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(Nc1ccc(F)cc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O/c15-12-5-7-13(8-6-12)17-14(18)11-3-1-10(9-16)2-4-11/h1-8H,9,16H2,(H,17,18)
• InChIKey: YEQITMPHTZZNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(4-fluorophenyl)benzamide
• IUPAC Traditional name: 4-(aminomethyl)-N-(4-fluorophenyl)benzamide
• Synonyms: 4-(aminomethyl)-N-(4-fluorophenyl)benzamide

Database IDs

• MDL Number: MFCD09732516
• PubChem SID: 164293353
• PubChem CID: 16785778

CALCULATED PROPERTIES

• Acid pKa: 11.594719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6383327
• LogD (pH = 7.4): 0.410589
• Log P: 2.333601
• Molar Refractivity: 70.2813 cm^3
• Polarizability: 25.948753 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%