methyl 3-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 288883
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: COC(=O)c1c(cccn1)C(F)(F)F
• Canonical SMILES: COC(=O)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)6-5(8(9,10)11)3-2-4-12-6/h2-4H,1H3
• InChIKey: YRTIWUCFNRNKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Methyl 3-(trifluoromethyl)picolinate

Database IDs

• CAS Number: 588702-69-6
• PubChem SID: 180674414
• PubChem CID: 46311186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8227139
• LogD (pH = 7.4): 1.8227487
• Log P: 1.8227491
• Molar Refractivity: 41.5281 cm^3
• Polarizability: 15.268844 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%