1,1,1-trifluoro-3-(pyridin-4-yl)propan-2-one

• ChemBase ID: 282800
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(C(=O)Cc1ccncc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4H,5H2
• InChIKey: SICVYTGMNFJYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(pyridin-4-yl)propan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-(pyridin-4-yl)propan-2-one
• Synonyms: 1,1,1-trifluoro-3-(pyridin-4-yl)propan-2-one

Database IDs

• MDL Number: MFCD16617628
• PubChem SID: 180668331
• PubChem CID: 15357181

CALCULATED PROPERTIES

• Acid pKa: 8.162661
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8506291
• LogD (pH = 7.4): 1.7857815
• Log P: 1.8552759
• Molar Refractivity: 39.77 cm^3
• Polarizability: 14.497858 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%