2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C12H14F6O — CID 142138099

IUPAC2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(CC1CC2C=CC1CC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c13-11(14,15)10(19,12(16,17)18)6-9-5-7-1-3-8(9)4-2-7/h1,3,7-9,19H,2,4-6H2
InChIKeyYAOGEXGBZHIESE-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.83
Rot. Bonds2

About 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 142138099) has the molecular formula C12H14F6O and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID142138099
Molecular FormulaC12H14F6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(CC1CC2C=CC1CC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c13-11(14,15)10(19,12(16,17)18)6-9-5-7-1-3-8(9)4-2-7/h1,3,7-9,19H,2,4-6H2
InChIKeyYAOGEXGBZHIESE-UHFFFAOYSA-N
XLogP3.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.83
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-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 142138099) is 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(CC1CC2C=CC1CC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is YAOGEXGBZHIESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O/c13-11(14,15)10(19,12(16,17)18)6-9-5-7-1-3-8(9)4-2-7/h1,3,7-9,19H,2,4-6H2.
What are the key properties of 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 288.23 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 142138099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).