2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol

C12H15F5O2 — CID 21018031

IUPAC2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol
SMILESCCC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C12H15F5O2/c1-2-10(19,12(15,16)17)11(13,14)9(18)6-7-3-4-8(9)5-7/h3-4,7-8,18-19H,2,5-6H2,1H3
InChIKeyHVCXUKBZLHCZMJ-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.65
Rot. Bonds3

About 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol

2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 21018031) has the molecular formula C12H15F5O2 and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol
PubChem CID21018031
Molecular FormulaC12H15F5O2
Molecular Weight286.24 g/mol
Exact Mass286.10
IUPAC Name2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol
SMILESCCC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C12H15F5O2/c1-2-10(19,12(15,16)17)11(13,14)9(18)6-7-3-4-8(9)5-7/h3-4,7-8,18-19H,2,5-6H2,1H3
InChIKeyHVCXUKBZLHCZMJ-UHFFFAOYSA-N
XLogP2.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Bicyclo[2.2.1]hept-5-EN-2-YL)-1,1,1-trifluoro-2-(trifluoromethyl)propan-2-OL
CID 21360390
3-(1,1,3,3,3-Pentafluoroprop-1-en-2-yl)bicyclo[2.2.1]hept-5-en-2-ol
CID 134855972
7-[4-(Trifluoromethyl)cyclohexyl]bicyclo[2.2.1]hept-2-en-7-ol
CID 425848
1-(5-Norbornene-2-yl)-2,2,4,4,4-pentafluorobutane-1,3-diol
CID 11231086
2-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11565312
5-(Trifluoromethyl)bicyclo[2.2.1]hepta-2-ene-5-ol
CID 14871185
3,3-Difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-en-2-ol
CID 20617085
3-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,4,4-tetrafluoropentan-3-ol
CID 20734469
3,3,5,5-Tetrafluoro-4-methyltricyclo[5.2.1.02,6]dec-8-en-4-ol
CID 20734472
1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol
CID 21018009
[1,1,1,3,3-Pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate
CID 21018010
1-Fluoro-2-[2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
CID 21018011

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol (CID 21018031) is 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol is CCC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2.
What is the InChIKey of 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is HVCXUKBZLHCZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O2/c1-2-10(19,12(15,16)17)11(13,14)9(18)6-7-3-4-8(9)5-7/h3-4,7-8,18-19H,2,5-6H2,1H3.
What are the key properties of 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol?
2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 286.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-hydroxy-2-(trifluoromethyl)butyl]bicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 21018031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).