{6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl}methanol

• ChemBase ID: 811689
• Molecular Formular: C13H10F3NO2
• Molecular Mass: 269.2192096
• Monoisotopic Mass: 269.06636323
• SMILES: C(O)c1cnc(cc1)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: OCc1ccc(nc1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO2/c14-13(15,16)19-11-4-2-10(3-5-11)12-6-1-9(8-18)7-17-12/h1-7,18H,8H2
• InChIKey: SDWMILPQHPONBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl}methanol
• IUPAC Traditional name: {6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl}methanol
• Synonyms: (6-[4-(TRIFLUOROMETHOXY)PHENYL]PYRIDIN-3-YL)METHANOL

Database IDs

• CAS Number: 851069-96-0

CALCULATED PROPERTIES

• Acid pKa: 14.708719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4370375
• LogD (pH = 7.4): 3.4522138
• Log P: 3.452411
• Molar Refractivity: 58.5515 cm^3
• Polarizability: 24.553244 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%