2-amino-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide

• ChemBase ID: 268250
• Molecular Formular: C16H14FN3O
• Molecular Mass: 283.3002632
• Monoisotopic Mass: 283.1120903
• SMILES: c1(C(=O)NC(c2ccc(C#N)cc2)C)c(ccc(c1)F)N
• Canonical SMILES: N#Cc1ccc(cc1)C(NC(=O)c1cc(F)ccc1N)C
• InChI: InChI=1S/C16H14FN3O/c1-10(12-4-2-11(9-18)3-5-12)20-16(21)14-8-13(17)6-7-15(14)19/h2-8,10H,19H2,1H3,(H,20,21)
• InChIKey: ZMQWOBZNBUSVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
• IUPAC Traditional name: 2-amino-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
• Synonyms: 2-amino-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide

Database IDs

• MDL Number: MFCD13773986
• PubChem SID: 164324160
• PubChem CID: 43705010

CALCULATED PROPERTIES

• Acid pKa: 14.732642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0082006
• LogD (pH = 7.4): 3.0084789
• Log P: 3.0084825
• Molar Refractivity: 79.7029 cm^3
• Polarizability: 29.07189 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%