2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol

C11H12F6O — CID 87648099

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol
SMILESCC1=C(C(C(F)(F)F)C(F)(F)F)C2(O)CCC1C2
InChIInChI=1S/C11H12F6O/c1-5-6-2-3-9(18,4-6)7(5)8(10(12,13)14)11(15,16)17/h6,8,18H,2-4H2,1H3
InChIKeyLEHSQVMHWQJNOE-UHFFFAOYSA-N
MW274.20 g/mol
LogP3.59
Rot. Bonds1

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol (PubChem CID 87648099) has the molecular formula C11H12F6O and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol
PubChem CID87648099
Molecular FormulaC11H12F6O
Molecular Weight274.20 g/mol
Exact Mass274.08
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol
SMILESCC1=C(C(C(F)(F)F)C(F)(F)F)C2(O)CCC1C2
InChIInChI=1S/C11H12F6O/c1-5-6-2-3-9(18,4-6)7(5)8(10(12,13)14)11(15,16)17/h6,8,18H,2-4H2,1H3
InChIKeyLEHSQVMHWQJNOE-UHFFFAOYSA-N
XLogP3.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
CID 20760914
1,1,1-Trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
CID 20760917
2-(2-Bicyclo[2.2.1]hept-2-enyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20760919
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
CID 58455655
1,1,1,3,3,3-Hexafluoro-2-[3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
CID 59752418
1,1,1,3,3,3-Hexafluoro-2-[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
CID 89678552
1,1,1,3,3,3-Hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
CID 90945350
2-[(5,6-Diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 163461899
3-Methyl-1-(1,1,2,2,2-pentafluoroethyl)-2-pentylcyclopent-2-en-1-ol
CID 101925747
3-Ethyl-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclopentan-1-ol
CID 130564623
1,1,1,3,3,3-Hexafluoro-2-(1-methyl-2-bicyclo[2.2.1]hept-2-enyl)propan-2-ol
CID 152517101
2-[(4S)-2-bicyclo[2.2.1]hept-1-enyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 162551091

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol (CID 87648099) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol is CC1=C(C(C(F)(F)F)C(F)(F)F)C2(O)CCC1C2.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol?
The InChIKey is LEHSQVMHWQJNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O/c1-5-6-2-3-9(18,4-6)7(5)8(10(12,13)14)11(15,16)17/h6,8,18H,2-4H2,1H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol has a molecular weight of 274.20 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol is sourced from PubChem (CID 87648099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).