3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol

• ChemBase ID: 93609
• Molecular Formular: C5H5F7O
• Molecular Mass: 214.0814224
• Monoisotopic Mass: 214.02286232
• SMILES: FC(F)(F)C(C(F)(F)F)(CCO)F
• Canonical SMILES: OCCC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C5H5F7O/c6-3(1-2-13,4(7,8)9)5(10,11)12/h13H,1-2H2
• InChIKey: KKVIDVONCZYZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
• IUPAC Traditional name: 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
• Synonyms: 3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butan-1-ol

Database IDs

• CAS Number: 90999-87-4
• MDL Number: MFCD07368670
• PubChem SID: 162080294
• PubChem CID: 2782615

CALCULATED PROPERTIES

• Acid pKa: 15.834173
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6361006
• LogD (pH = 7.4): 1.6361006
• Log P: 1.6361006
• Molar Refractivity: 28.1869 cm^3
• Polarizability: 10.450006 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant