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

• ChemBase ID: 281243
• Molecular Formular: C11H11F4NO
• Molecular Mass: 249.2047528
• Monoisotopic Mass: 249.07767686
• SMILES: [C@@](C(F)(F)F)(CC(=O)C)(c1ccc(cc1)F)N
• Canonical SMILES: CC(=O)C[C@](C(F)(F)F)(c1ccc(cc1)F)N
• InChI: InChI=1S/C11H11F4NO/c1-7(17)6-10(16,11(13,14)15)8-2-4-9(12)5-3-8/h2-5H,6,16H2,1H3/t10-/m1/s1
• InChIKey: QUWJQIOOHXWLOP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099959
• PubChem SID: 180666774
• PubChem CID: 39871786

CALCULATED PROPERTIES

• Acid pKa: 12.400937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1816773
• LogD (pH = 7.4): 2.2243927
• Log P: 2.2249699
• Molar Refractivity: 54.0928 cm^3
• Polarizability: 20.248243 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.067

Product Information

• Purity: 95%