2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 10474
• Molecular Formular: C13H11F3N2O
• Molecular Mass: 268.2344496
• Monoisotopic Mass: 268.08234764
• SMILES: C(Cc1cnccn1)(O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)Cc1nccnc1
• InChI: InChI=1S/C13H11F3N2O/c14-13(15,16)10-3-1-9(2-4-10)12(19)7-11-8-17-5-6-18-11/h1-6,8,12,19H,7H2
• InChIKey: WFHVBNWEFACURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-Pyrazin-2-yl-1-(4-trifluoromethylphenyl)ethanol; 2-(Pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

Database IDs

• CAS Number: 502625-51-6
• MDL Number: MFCD03424491
• PubChem SID: 160973781
• PubChem CID: 2778948

CALCULATED PROPERTIES

• Acid pKa: 14.123358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7511142
• LogD (pH = 7.4): 1.7511243
• Log P: 1.7511245
• Molar Refractivity: 62.9938 cm^3
• Polarizability: 23.47378 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false