2-(tert-butylamino)-1-(4-fluorophenyl)propan-1-one

• ChemBase ID: 169101
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: c1cc(ccc1C(=O)C(NC(C)(C)C)C)F
• Canonical SMILES: CC(C(=O)c1ccc(cc1)F)NC(C)(C)C
• InChI: InChI=1S/C13H18FNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
• InChIKey: YTBHJXDTSQSFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-1-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 2-(tert-butylamino)-1-(4-fluorophenyl)propan-1-one
• Synonyms: p-Fluoro-α-tert-butylaminopropiophenone; 2-[(1,1-Dimethylethyl)amino]-1-(4-fluorophenyl)-1-propanone; 4-Fluoro Bupropion

Database IDs

• CAS Number: 1076198-12-3
• PubChem SID: 162263233
• PubChem CID: 21150547

CALCULATED PROPERTIES

• Acid pKa: 18.486853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18122204
• LogD (pH = 7.4): 1.9060141
• Log P: 2.8047698
• Molar Refractivity: 63.111 cm^3
• Polarizability: 24.444036 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F588800

Bupropion (B689625) analog.