difluoro(3,4,5-trifluoro-2-methylphenyl)methanol

• ChemBase ID: 180286
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: c1(C(F)(F)O)c(c(c(c(c1)F)F)F)C
• Canonical SMILES: Fc1cc(c(c(c1F)F)C)C(F)(F)O
• InChI: InChI=1S/C8H5F5O/c1-3-4(8(12,13)14)2-5(9)7(11)6(3)10/h2,14H,1H3
• InChIKey: YAJWLVYRPRUIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: difluoro(3,4,5-trifluoro-2-methylphenyl)methanol
• IUPAC Traditional name: difluoro(3,4,5-trifluoro-2-methylphenyl)methanol
• Synonyms: pentafluoro-2-methylbenzyl alcohol

Database IDs

• PubChem SID: 164236196
• PubChem CID: 56972250

CALCULATED PROPERTIES

• Acid pKa: 6.049566
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8877559
• LogD (pH = 7.4): 1.635811
• Log P: 2.9955618
• Molar Refractivity: 39.1294 cm^3
• Polarizability: 13.785951 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true