3-bromo-2-methoxy-6-(trifluoromethyl)pyridine

• ChemBase ID: 803023
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: n1c(c(ccc1C(F)(F)F)Br)OC
• Canonical SMILES: COc1nc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c1-13-6-4(8)2-3-5(12-6)7(9,10)11/h2-3H,1H3
• InChIKey: LNPUJUBLIZLHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methoxy-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-methoxy-6-(trifluoromethyl)pyridine
• Synonyms: 3-BROMO-2-METHOXY-6-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 944900-12-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.224811
• LogD (pH = 7.4): 3.224811
• Log P: 3.224811
• Molar Refractivity: 43.9023 cm^3
• Polarizability: 16.495008 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%