N-[3-(1-aminoethyl)phenyl]-2-(2-fluorophenyl)acetamide

• ChemBase ID: 258583
• Molecular Formular: C16H17FN2O
• Molecular Mass: 272.3173832
• Monoisotopic Mass: 272.13249139
• SMILES: C(=O)(Nc1cc(C(N)C)ccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1cccc(c1)C(N)C
• InChI: InChI=1S/C16H17FN2O/c1-11(18)12-6-4-7-14(9-12)19-16(20)10-13-5-2-3-8-15(13)17/h2-9,11H,10,18H2,1H3,(H,19,20)
• InChIKey: MSAWHMUMJSILBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-aminoethyl)phenyl]-2-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[3-(1-aminoethyl)phenyl]-2-(2-fluorophenyl)acetamide
• Synonyms: N-[3-(1-aminoethyl)phenyl]-2-(2-fluorophenyl)acetamide

Database IDs

• MDL Number: MFCD09728250
• PubChem SID: 164314493
• PubChem CID: 16781551

CALCULATED PROPERTIES

• Acid pKa: 13.882891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.24104494
• LogD (pH = 7.4): 0.81113875
• Log P: 2.7303414
• Molar Refractivity: 78.7515 cm^3
• Polarizability: 29.652472 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%