1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol

C12H17F3O — CID 20593675

IUPAC1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol
SMILESC=C(O)C1(C(F)(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C12H17F3O/c1-6-7(2)10-4-9(6)5-11(10,8(3)16)12(13,14)15/h6-7,9-10,16H,3-5H2,1-2H3
InChIKeyCVGULBUOOOZLNI-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.92
Rot. Bonds1

About 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol

1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol (PubChem CID 20593675) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol.

Molecular Properties

Compound Name1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol
PubChem CID20593675
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol
SMILESC=C(O)C1(C(F)(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C12H17F3O/c1-6-7(2)10-4-9(6)5-11(10,8(3)16)12(13,14)15/h6-7,9-10,16H,3-5H2,1-2H3
InChIKeyCVGULBUOOOZLNI-UHFFFAOYSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol?
The IUPAC name of 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol (CID 20593675) is 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol.
What is the SMILES notation for 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol?
The canonical SMILES for 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol is C=C(O)C1(C(F)(F)F)CC2CC1C(C)C2C.
What is the InChIKey of 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol?
The InChIKey is CVGULBUOOOZLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-6-7(2)10-4-9(6)5-11(10,8(3)16)12(13,14)15/h6-7,9-10,16H,3-5H2,1-2H3.
What are the key properties of 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol?
1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol has a molecular weight of 234.26 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol is sourced from PubChem (CID 20593675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).