1-(4-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

• ChemBase ID: 169125
• Molecular Formular: C13H18FNO2
• Molecular Mass: 239.2859232
• Monoisotopic Mass: 239.13215704
• SMILES: c1c(ccc(c1)C(=O)C(NC(CO)(C)C)C)F
• Canonical SMILES: OCC(NC(C(=O)c1ccc(cc1)F)C)(C)C
• InChI: InChI=1S/C13H18FNO2/c1-9(15-13(2,3)8-16)12(17)10-4-6-11(14)7-5-10/h4-7,9,15-16H,8H2,1-3H3
• InChIKey: LXAJJRTTWLABBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
• Synonyms: 1-(4-Fluorophenyl)-2-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanone; 4-Fluorohydroxy Bupropion

Database IDs

• CAS Number: 1076198-13-4
• PubChem SID: 162263257
• PubChem CID: 46781615

CALCULATED PROPERTIES

• Acid pKa: 14.793903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38345993
• LogD (pH = 7.4): 1.299001
• Log P: 1.7578597
• Molar Refractivity: 64.6547 cm^3
• Polarizability: 25.080729 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F591700

Hydroxy Bupropion analog.