N-[3-(aminomethyl)phenyl]-4-fluorobenzamide

• ChemBase ID: 261255
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(Nc1cc(CN)ccc1)c1ccc(cc1)F
• Canonical SMILES: NCc1cccc(c1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O/c15-12-6-4-11(5-7-12)14(18)17-13-3-1-2-10(8-13)9-16/h1-8H,9,16H2,(H,17,18)
• InChIKey: BXXGLZQHWVCWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-4-fluorobenzamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-4-fluorobenzamide
• Synonyms: N-[3-(aminomethyl)phenyl]-4-fluorobenzamide

Database IDs

• MDL Number: MFCD09049085
• PubChem SID: 164317165
• PubChem CID: 16776638

CALCULATED PROPERTIES

• Acid pKa: 11.999921
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5990531
• LogD (pH = 7.4): 0.62863684
• Log P: 2.333601
• Molar Refractivity: 70.2813 cm^3
• Polarizability: 25.948547 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%