N-[4-(aminomethyl)phenyl]-4-fluorobenzamide hydrochloride

• ChemBase ID: 237866
• Molecular Formular: C14H14ClFN2O
• Molecular Mass: 280.7251632
• Monoisotopic Mass: 280.07786898
• SMILES: C(=O)(Nc1ccc(cc1)CN)c1ccc(cc1)F.Cl
• Canonical SMILES: NCc1ccc(cc1)NC(=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C14H13FN2O.ClH/c15-12-5-3-11(4-6-12)14(18)17-13-7-1-10(9-16)2-8-13;/h1-8H,9,16H2,(H,17,18);1H
• InChIKey: XESGSIPBKRPYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-4-fluorobenzamide hydrochloride
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-4-fluorobenzamide hydrochloride
• Synonyms: N-[4-(aminomethyl)phenyl]-4-fluorobenzamide hydrochloride

Database IDs

• MDL Number: MFCD22375289
• PubChem SID: 164293776
• PubChem CID: 71756032

CALCULATED PROPERTIES

• Acid pKa: 12.092896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.65195644
• LogD (pH = 7.4): 0.3054894
• Log P: 2.333601
• Molar Refractivity: 70.2813 cm^3
• Polarizability: 25.948507 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%