1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 797405
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: C(C(F)(F)F)(O)c1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)C(C(F)(F)F)O
• InChI: InChI=1S/C7H5BrF3NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3,6,13H
• InChIKey: UOIHFOKNQVWFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethanol
• Synonyms: 1-(5-BroMopyridin-3-yl)-2,2,2-trifluoroethanol

Database IDs

• CAS Number: 1204234-60-5

CALCULATED PROPERTIES

• Acid pKa: 10.455775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.770717
• LogD (pH = 7.4): 1.7714441
• Log P: 1.7718395
• Molar Refractivity: 43.4601 cm^3
• Polarizability: 16.444221 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%