N-[4-(1-aminoethyl)phenyl]-4-fluorobenzamide

• ChemBase ID: 261590
• Molecular Formular: C15H15FN2O
• Molecular Mass: 258.2908032
• Monoisotopic Mass: 258.11684133
• SMILES: C(=O)(Nc1ccc(cc1)C(N)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(cc1)C(N)C
• InChI: InChI=1S/C15H15FN2O/c1-10(17)11-4-8-14(9-5-11)18-15(19)12-2-6-13(16)7-3-12/h2-10H,17H2,1H3,(H,18,19)
• InChIKey: ARVMPEBHNLZTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-aminoethyl)phenyl]-4-fluorobenzamide
• IUPAC Traditional name: N-[4-(1-aminoethyl)phenyl]-4-fluorobenzamide
• Synonyms: N-[4-(1-aminoethyl)phenyl]-4-fluorobenzamide

Database IDs

• MDL Number: MFCD09737062
• PubChem SID: 164317500
• PubChem CID: 16790276

CALCULATED PROPERTIES

• Acid pKa: 12.085443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.25417396
• LogD (pH = 7.4): 0.5240938
• Log P: 2.750176
• Molar Refractivity: 74.7001 cm^3
• Polarizability: 27.78822 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%