methyl 2-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 289576
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: O=C(OC)c1ccnc(C(F)(F)F)c1
• Canonical SMILES: COC(=O)c1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)5-2-3-12-6(4-5)8(9,10)11/h2-4H,1H3
• InChIKey: XQCJUIRPIWHLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: methyl 2-(trifluoromethyl)pyridine-4-carboxylate; Methyl 2-(trifluoromethyl)isonicotinate

Database IDs

• CAS Number: 588702-68-5
• PubChem SID: 180675107
• PubChem CID: 46311185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0227482
• LogD (pH = 7.4): 2.0227492
• Log P: 2.0227492
• Molar Refractivity: 41.5281 cm^3
• Polarizability: 15.265956 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%