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

• ChemBase ID: 266842
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(Nc1ccc(cc1)CN)c1ccc(cc1)F
• Canonical SMILES: NCc1ccc(cc1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O/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)
• InChIKey: WQHSLXCCHINLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045335
• PubChem SID: 164322752
• PubChem CID: 16773003

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: 135 - 137°C
• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%