{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 101283
• Molecular Formular: C11H8F3NOS
• Molecular Mass: 259.2475296
• Monoisotopic Mass: 259.02786954
• SMILES: n1c(scc1CO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H8F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10/h1-4,6,16H,5H2
• InChIKey: LXSRKDWWLYYTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanol

Database IDs

• CAS Number: 857284-25-4
• MDL Number: MFCD07772872
• PubChem SID: 162087260
• PubChem CID: 7164658

CALCULATED PROPERTIES

• Acid pKa: 13.9127245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.848719
• LogD (pH = 7.4): 2.8487785
• Log P: 2.8487794
• Molar Refractivity: 68.6354 cm^3
• Polarizability: 21.997828 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%