1,1,1-trifluorodecan-2-ol

• ChemBase ID: 10328
• Molecular Formular: C10H19F3O
• Molecular Mass: 212.2524696
• Monoisotopic Mass: 212.13879989
• SMILES: CCCCCCCCC(C(F)(F)F)O
• Canonical SMILES: CCCCCCCCC(C(F)(F)F)O
• InChI: InChI=1S/C10H19F3O/c1-2-3-4-5-6-7-8-9(14)10(11,12)13/h9,14H,2-8H2,1H3
• InChIKey: FZHCYMPYGWJDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorodecan-2-ol
• IUPAC Traditional name: 1,1,1-trifluorodecan-2-ol
• Synonyms: (S)-(-)-1,1,1-Trifluorodecan-2-ol (>98% ee)

Database IDs

• CAS Number: 111423-27-9
• MDL Number: MFCD06799354
• PubChem SID: 160973635
• PubChem CID: 3864464

CALCULATED PROPERTIES

• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.043028
• LogD (pH = 7.4): 4.042986
• Log P: 4.0430284
• Molar Refractivity: 50.2602 cm^3
• Polarizability: 19.06112 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-67°C/4mm

Safety Information

• TSCA Listed: false