(4R)-4-amino-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one

• ChemBase ID: 281244
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: [C@@](C(F)(F)F)(CC(=O)C)(c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)[C@@](C(F)(F)F)(CC(=O)C)N
• InChI: InChI=1S/C12H14F3NO2/c1-8(17)7-11(16,12(13,14)15)9-3-5-10(18-2)6-4-9/h3-6H,7,16H2,1-2H3/t11-/m1/s1
• InChIKey: XUVFNTSJXAVQHH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-amino-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
• IUPAC Traditional name: (4R)-4-amino-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
• Synonyms: (4R)-4-amino-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one

Database IDs

• MDL Number: MFCD11099960
• PubChem SID: 180666775
• PubChem CID: 39871789

CALCULATED PROPERTIES

• Acid pKa: 12.504768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8770524
• LogD (pH = 7.4): 1.9239609
• Log P: 1.9245965
• Molar Refractivity: 60.3396 cm^3
• Polarizability: 22.962059 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%