{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}methanol

• ChemBase ID: 96527
• Molecular Formular: C12H7Cl2F3O2
• Molecular Mass: 311.0839896
• Monoisotopic Mass: 309.97751948
• SMILES: o1c(ccc1CO)c1c(cc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: OCc1ccc(o1)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H7Cl2F3O2/c13-8-3-6(12(15,16)17)4-9(14)11(8)10-2-1-7(5-18)19-10/h1-4,18H,5H2
• InChIKey: YCXRXRPABDTBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}methanol
• Synonyms: {5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-furyl}methanol

Database IDs

• MDL Number: MFCD01934605
• PubChem SID: 162083176
• PubChem CID: 2781659

CALCULATED PROPERTIES

• Acid pKa: 13.737184
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.919307
• LogD (pH = 7.4): 3.9193068
• Log P: 3.919307
• Molar Refractivity: 65.8618 cm^3
• Polarizability: 25.621834 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true