3-fluoro-2-methoxy-5-(trifluoromethyl)pyridine

• ChemBase ID: 101675
• Molecular Formular: C7H5F4NO
• Molecular Mass: 195.1143128
• Monoisotopic Mass: 195.03072667
• SMILES: C(c1cc(c(nc1)OC)F)(F)(F)F
• Canonical SMILES: COc1ncc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H5F4NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
• InChIKey: IHOIUDOVZDEYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-methoxy-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-fluoro-2-methoxy-5-(trifluoromethyl)pyridine
• Synonyms: 3-Fluoro-2-methoxy-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1138011-20-7
• MDL Number: MFCD10699120
• PubChem SID: 162087629
• PubChem CID: 45594307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2129097
• LogD (pH = 7.4): 2.2129102
• Log P: 2.2129102
• Molar Refractivity: 36.8679 cm^3
• Polarizability: 13.227234 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%