2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 94679
• Molecular Formular: C11H12F6O
• Molecular Mass: 274.2027992
• Monoisotopic Mass: 274.07923432
• SMILES: [C@@H]12C(C[C@@H](C1)C=C2)CC(O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)CC1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C11H12F6O/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8,18H,3-5H2
• InChIKey: NIQLOLNJWXWZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 2-(Bicyclo[2.2.1]hept-5-en-2-yl)-1,1,1-trifluoro-2-(trifluoromethyl)propan-2-ol 97%

Database IDs

• CAS Number: 196314-61-1
• MDL Number: MFCD07777113
• PubChem SID: 162081333
• PubChem CID: 11550824

CALCULATED PROPERTIES

• Acid pKa: 7.9846954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1584525
• LogD (pH = 7.4): 3.0595458
• Log P: 3.1598713
• Molar Refractivity: 52.9549 cm^3
• Polarizability: 19.052694 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant