2-(3,5,6-trifluoropyridin-2-yl)acetic acid

• ChemBase ID: 35176
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: n1c(CC(=O)O)c(cc(c1F)F)F
• Canonical SMILES: OC(=O)Cc1nc(F)c(cc1F)F
• InChI: InChI=1S/C7H4F3NO2/c8-3-1-4(9)7(10)11-5(3)2-6(12)13/h1H,2H2,(H,12,13)
• InChIKey: BKXRMAATAYYXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5,6-trifluoropyridin-2-yl)acetic acid
• IUPAC Traditional name: (3,5,6-trifluoropyridin-2-yl)acetic acid
• Synonyms: (3,5,6-Trifluoropyridin-2-yl)acetic acid

Database IDs

• CAS Number: 1119450-11-1
• MDL Number: MFCD03001145
• PubChem SID: 160998483
• PubChem CID: 25219624

CALCULATED PROPERTIES

• Acid pKa: 2.4844813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2987086
• LogD (pH = 7.4): -1.9107677
• Log P: 1.6012084
• Molar Refractivity: 36.5006 cm^3
• Polarizability: 13.231822 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false