1,1,1-trifluoro-3-(3-methylpyridin-2-yl)propan-2-one

• ChemBase ID: 279112
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: C(C(=O)Cc1ncccc1C)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Cc1ncccc1C
• InChI: InChI=1S/C9H8F3NO/c1-6-3-2-4-13-7(6)5-8(14)9(10,11)12/h2-4H,5H2,1H3
• InChIKey: SAUHFAROYSYCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(3-methylpyridin-2-yl)propan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-(3-methylpyridin-2-yl)propan-2-one
• Synonyms: 1,1,1-trifluoro-3-(3-methylpyridin-2-yl)propan-2-one

Database IDs

• MDL Number: MFCD21602426
• PubChem SID: 164335022
• PubChem CID: 15357183

CALCULATED PROPERTIES

• Acid pKa: 4.403892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.241806
• LogD (pH = 7.4): 2.120248
• Log P: 2.7545476
• Molar Refractivity: 44.4392 cm^3
• Polarizability: 16.216686 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%