3-amino-1,1,1-trifluoro-4-methylpentan-2-one

• ChemBase ID: 280045
• Molecular Formular: C6H10F3NO
• Molecular Mass: 169.1449096
• Monoisotopic Mass: 169.07144861
• SMILES: C(=O)(C(F)(F)F)C(N)C(C)C
• Canonical SMILES: NC(C(=O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C6H10F3NO/c1-3(2)4(10)5(11)6(7,8)9/h3-4H,10H2,1-2H3
• InChIKey: UBHFSJUXGYPRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-4-methylpentan-2-one
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-4-methylpentan-2-one
• Synonyms: 3-amino-1,1,1-trifluoro-4-methylpentan-2-one

Database IDs

• MDL Number: MFCD08691387
• PubChem SID: 180665576
• PubChem CID: 16228653

CALCULATED PROPERTIES

• Acid pKa: 12.377668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54690015
• LogD (pH = 7.4): 1.1462594
• Log P: 1.7707381
• Molar Refractivity: 34.0542 cm^3
• Polarizability: 12.892269 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%