3-amino-N-benzyl-4-fluorobenzamide

• ChemBase ID: 123640
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(c1cc(c(cc1)F)N)NCc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)N)F)NCc1ccccc1
• InChI: InChI=1S/C14H13FN2O/c15-12-7-6-11(8-13(12)16)14(18)17-9-10-4-2-1-3-5-10/h1-8H,9,16H2,(H,17,18)
• InChIKey: VIBUQMWOLKQQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-benzyl-4-fluorobenzamide
• IUPAC Traditional name: 3-amino-N-benzyl-4-fluorobenzamide
• Synonyms: 3-amino-N-benzyl-4-fluorobenzamide

Database IDs

• PubChem SID: 162217993
• PubChem CID: 39348132

CALCULATED PROPERTIES

• Acid pKa: 14.881918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0857723
• LogD (pH = 7.4): 2.0858107
• Log P: 2.0858114
• Molar Refractivity: 69.5625 cm^3
• Polarizability: 25.392344 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true