3-amino-1-(4-fluorophenyl)butan-1-one hydrochloride

• ChemBase ID: 238824
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: C(=O)(CC(N)C)c1ccc(cc1)F.Cl
• Canonical SMILES: CC(CC(=O)c1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c1-7(12)6-10(13)8-2-4-9(11)5-3-8;/h2-5,7H,6,12H2,1H3;1H
• InChIKey: NPWVKNZAGLVNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-fluorophenyl)butan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(4-fluorophenyl)butan-1-one hydrochloride
• Synonyms: 3-amino-1-(4-fluorophenyl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22378641
• PubChem SID: 164294734
• PubChem CID: 71756240

CALCULATED PROPERTIES

• Acid pKa: 16.30232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6032392
• LogD (pH = 7.4): -0.8491976
• Log P: 1.4030532
• Molar Refractivity: 49.1551 cm^3
• Polarizability: 18.929384 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%