(2R)-1,1,1-trifluorododecan-2-ol

• ChemBase ID: 93338
• Molecular Formular: C12H23F3O
• Molecular Mass: 240.3056296
• Monoisotopic Mass: 240.17010002
• SMILES: FC(F)(F)[C@H](O)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCC[C@H](C(F)(F)F)O
• InChI: InChI=1S/C12H23F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h11,16H,2-10H2,1H3/t11-/m1/s1
• InChIKey: MVHWXVCSJHZULK-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1,1,1-trifluorododecan-2-ol
• IUPAC Traditional name: (2R)-1,1,1-trifluorododecan-2-ol
• Synonyms: (S)-(-)-1,1,1-Trifluorododecan-2-ol (>98%ee)

Database IDs

• CAS Number: 138329-46-1
• MDL Number: MFCD06799356
• PubChem SID: 162080023
• PubChem CID: 2779107

CALCULATED PROPERTIES

• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.932165
• LogD (pH = 7.4): 4.932123
• Log P: 4.932166
• Molar Refractivity: 59.4622 cm^3
• Polarizability: 22.683283 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-78°C/2mm

Safety Information

• Storage Warning: Irritant