4-amino-N-[(4-fluorophenyl)methyl]benzamide

• ChemBase ID: 259456
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(NCc1ccc(F)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(16)8-4-11/h1-8H,9,16H2,(H,17,18)
• InChIKey: UWFGALDXHXLRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09731229
• PubChem SID: 164315366
• PubChem CID: 16784489

CALCULATED PROPERTIES

• Acid pKa: 15.749214
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0831494
• LogD (pH = 7.4): 2.0857778
• Log P: 2.0858114
• Molar Refractivity: 69.5625 cm^3
• Polarizability: 25.390375 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.065

Product Information

• Purity: 95%