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

• ChemBase ID: 261282
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(Nc1cc(CN)ccc1)c1cc(F)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C14H13FN2O/c15-12-5-2-4-11(8-12)14(18)17-13-6-1-3-10(7-13)9-16/h1-8H,9,16H2,(H,17,18)
• InChIKey: MWIWZKMAVINMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048523
• PubChem SID: 164317192
• PubChem CID: 16776081

CALCULATED PROPERTIES

• Acid pKa: 11.717223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.59903365
• LogD (pH = 7.4): 0.628709
• Log P: 2.333601
• Molar Refractivity: 70.2813 cm^3
• Polarizability: 25.94927 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%