1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropane-1-carboxylic acid

• ChemBase ID: 814842
• Molecular Formular: C10H8F3NO2
• Molecular Mass: 231.1712296
• Monoisotopic Mass: 231.05071316
• SMILES: C1(CC1)(C(=O)O)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO2/c11-10(12,13)7-2-1-6(5-14-7)9(3-4-9)8(15)16/h1-2,5H,3-4H2,(H,15,16)
• InChIKey: AUGIDCOYKPCYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropane-1-carboxylic acid
• Synonyms: 1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060811-01-9

CALCULATED PROPERTIES

• Acid pKa: 3.4720185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26834217
• LogD (pH = 7.4): -1.0928409
• Log P: 2.2922952
• Molar Refractivity: 48.0837 cm^3
• Polarizability: 17.949091 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%