1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol

C11H9F9O — CID 90945350

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
SMILESOC(C1=C(C(F)(F)F)C2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F9O/c12-9(13,14)7-5-2-1-4(3-5)6(7)8(21,10(15,16)17)11(18,19)20/h4-5,21H,1-3H2
InChIKeyPUADAOGMQGJINR-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.13
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol (PubChem CID 90945350) has the molecular formula C11H9F9O and a molecular weight of 328.17 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
PubChem CID90945350
Molecular FormulaC11H9F9O
Molecular Weight328.17 g/mol
Exact Mass328.05
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
SMILESOC(C1=C(C(F)(F)F)C2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F9O/c12-9(13,14)7-5-2-1-4(3-5)6(7)8(21,10(15,16)17)11(18,19)20/h4-5,21H,1-3H2
InChIKeyPUADAOGMQGJINR-UHFFFAOYSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.13
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
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
CID 20760915
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
CID 20760916
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
2-(2-Bicyclo[2.2.1]hepta-2,5-dienyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20760924
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
CID 58455651
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
2-(1',1'-Bis(trifluoromethyl)-1'-hydroxyethyl)norbornene
CID 58999840
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
5,6-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)bicyclo[2.2.1]hepta-2,5-dien-2-ol
CID 60125217
1,1,1,3,3,3-Hexafluoro-2-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)propan-2-ol
CID 87334695

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol (CID 90945350) is 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol is OC(C1=C(C(F)(F)F)C2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol?
The InChIKey is PUADAOGMQGJINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9O/c12-9(13,14)7-5-2-1-4(3-5)6(7)8(21,10(15,16)17)11(18,19)20/h4-5,21H,1-3H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol has a molecular weight of 328.17 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol is sourced from PubChem (CID 90945350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).