2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

C12H14F6O — CID 22174289

IUPAC2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESOCC(CC1=CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c13-11(14,15)10(6-19,12(16,17)18)5-9-4-7-1-2-8(9)3-7/h4,7-8,19H,1-3,5-6H2
InChIKeyPYWUBLNBJLYMNR-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.84
Rot. Bonds3

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

2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (PubChem CID 22174289) has the molecular formula C12H14F6O and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
PubChem CID22174289
Molecular FormulaC12H14F6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESOCC(CC1=CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c13-11(14,15)10(6-19,12(16,17)18)5-9-4-7-1-2-8(9)3-7/h4,7-8,19H,1-3,5-6H2
InChIKeyPYWUBLNBJLYMNR-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.84
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[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (CID 22174289) is 2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is OCC(CC1=CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The InChIKey is PYWUBLNBJLYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O/c13-11(14,15)10(6-19,12(16,17)18)5-9-4-7-1-2-8(9)3-7/h4,7-8,19H,1-3,5-6H2.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol has a molecular weight of 288.23 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-2-enylmethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is sourced from PubChem (CID 22174289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).