2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C12H14F6O2 — CID 18679147

IUPAC2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O2/c13-11(14,15)10(19,12(16,17)18)6-20-5-9-4-7-1-2-8(9)3-7/h1-2,7-9,19H,3-6H2
InChIKeyWVMDVYUYUFUFQH-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.07
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 18679147) has the molecular formula C12H14F6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID18679147
Molecular FormulaC12H14F6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O2/c13-11(14,15)10(19,12(16,17)18)6-20-5-9-4-7-1-2-8(9)3-7/h1-2,7-9,19H,3-6H2
InChIKeyWVMDVYUYUFUFQH-UHFFFAOYSA-N
XLogP3.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 18679147) is 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WVMDVYUYUFUFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O2/c13-11(14,15)10(19,12(16,17)18)6-20-5-9-4-7-1-2-8(9)3-7/h1-2,7-9,19H,3-6H2.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 304.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 18679147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).