2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol

• ChemBase ID: 252547
• Molecular Formular: C6H7F3N2O
• Molecular Mass: 180.1277896
• Monoisotopic Mass: 180.05104751
• SMILES: c1(C(C(F)(F)F)O)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(C(F)(F)F)O
• InChI: InChI=1S/C6H7F3N2O/c1-11-3-2-10-5(11)4(12)6(7,8)9/h2-4,12H,1H3
• InChIKey: VCWWANSAFLSDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethanol

Database IDs

• MDL Number: MFCD08264986
• PubChem SID: 164308457
• PubChem CID: 13615328

CALCULATED PROPERTIES

• Acid pKa: 9.907759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2816634
• LogD (pH = 7.4): 0.5446971
• Log P: 0.5513211
• Molar Refractivity: 35.2478 cm^3
• Polarizability: 12.856645 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.017

Product Information

• Purity: 95%