3-amino-2-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 263311
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: C(C(=O)N)(Cc1ccc(F)cc1)CN
• Canonical SMILES: NCC(C(=O)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C10H13FN2O/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-4,8H,5-6,12H2,(H2,13,14)
• InChIKey: AOVNHZKZKPEZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-amino-2-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-amino-2-[(4-fluorophenyl)methyl]propanamide

Database IDs

• MDL Number: MFCD11200928
• PubChem SID: 164319221
• PubChem CID: 43148299

CALCULATED PROPERTIES

• Acid pKa: 15.421118
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3520155
• LogD (pH = 7.4): -1.0228587
• Log P: 0.5466554
• Molar Refractivity: 52.0119 cm^3
• Polarizability: 20.098528 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.466

Product Information

• Purity: 95%