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

• ChemBase ID: 93337
• Molecular Formular: C11H21F3O
• Molecular Mass: 226.2790496
• Monoisotopic Mass: 226.15444995
• SMILES: FC(F)(F)[C@H](O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCC[C@H](C(F)(F)F)O
• InChI: InChI=1S/C11H21F3O/c1-2-3-4-5-6-7-8-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3/t10-/m1/s1
• InChIKey: FBHJYJKWINPBSZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 181933-95-9
• MDL Number: MFCD06799355
• PubChem SID: 162080022
• PubChem CID: 2779105

CALCULATED PROPERTIES

• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4875965
• LogD (pH = 7.4): 4.4875546
• Log P: 4.4875975
• Molar Refractivity: 54.8612 cm^3
• Polarizability: 20.869843 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79°C/4mm

Safety Information

• Storage Warning: Irritant