3-amino-N-[(2-fluorophenyl)methyl]benzamide

• ChemBase ID: 258543
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(NCc1c(F)cccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C14H13FN2O/c15-13-7-2-1-4-11(13)9-17-14(18)10-5-3-6-12(16)8-10/h1-8H,9,16H2,(H,17,18)
• InChIKey: OMTIMLNUDSUWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(2-fluorophenyl)methyl]benzamide
• IUPAC Traditional name: 3-amino-N-[(2-fluorophenyl)methyl]benzamide
• Synonyms: 3-amino-N-[(2-fluorophenyl)methyl]benzamide

Database IDs

• MDL Number: MFCD09740535
• PubChem SID: 164314453
• PubChem CID: 16793713

CALCULATED PROPERTIES

• Acid pKa: 15.013241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0843062
• LogD (pH = 7.4): 2.0857923
• Log P: 2.0858114
• Molar Refractivity: 69.5625 cm^3
• Polarizability: 25.391056 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.065

Product Information

• Purity: 95%