1-[4-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid

• ChemBase ID: 815121
• Molecular Formular: C10H8F3NO2
• Molecular Mass: 231.1712296
• Monoisotopic Mass: 231.05071316
• SMILES: C1(CC1)(C(=O)O)c1nccc(c1)C(F)(F)F
• Canonical SMILES: OC(=O)C1(CC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO2/c11-10(12,13)6-1-4-14-7(5-6)9(2-3-9)8(15)16/h1,4-5H,2-3H2,(H,15,16)
• InChIKey: VDBOSOKZPOFASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-(trifluoromethyl)pyridin-2-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060805-58-4

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.0299635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24866435
• LogD (pH = 7.4): -1.0936666
• Log P: 1.3174168
• Molar Refractivity: 48.0837 cm^3
• Polarizability: 17.946003 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 98%