2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C11H12F6O — CID 51777258

IUPAC2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C[C@@H]1C[C@H]2C=C[C@@H]1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=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/t6-,7+,8-/m0/s1
InChIKeyNIQLOLNJWXWZHX-RNJXMRFFSA-N
MW274.20 g/mol
LogP3.44
Rot. Bonds2

About 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 51777258) has the molecular formula C11H12F6O and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID51777258
Molecular FormulaC11H12F6O
Molecular Weight274.20 g/mol
Exact Mass274.08
IUPAC Name2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C[C@@H]1C[C@H]2C=C[C@@H]1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=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/t6-,7+,8-/m0/s1
InChIKeyNIQLOLNJWXWZHX-RNJXMRFFSA-N
XLogP3.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 51777258) is 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(C[C@@H]1C[C@H]2C=C[C@@H]1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NIQLOLNJWXWZHX-RNJXMRFFSA-N. The full InChI is 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/t6-,7+,8-/m0/s1.
What are the key properties of 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 274.20 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 51777258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).