1-[6-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid

• ChemBase ID: 814841
• Molecular Formular: C10H8F3NO2
• Molecular Mass: 231.1712296
• Monoisotopic Mass: 231.05071316
• SMILES: C1(CC1)(C(=O)O)c1nc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1(CC1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO2/c11-10(12,13)7-3-1-2-6(14-7)9(4-5-9)8(15)16/h1-3H,4-5H2,(H,15,16)
• InChIKey: ZLDOQBOAXRNFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-[6-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid
• Synonyms: 1-(6-(trifluoromethyl)pyridin-2-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060811-00-8

CALCULATED PROPERTIES

• Acid pKa: 3.4548903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64191246
• LogD (pH = 7.4): -0.71058154
• Log P: 2.6781454
• Molar Refractivity: 47.7117 cm^3
• Polarizability: 17.949862 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%