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

C11H12F6O2 — CID 20873005

IUPAC2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(OCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2/c12-10(13,14)9(18,11(15,16)17)19-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,18H,3-5H2
InChIKeyNVSRQNODRLHTBM-UHFFFAOYSA-N
MW290.20 g/mol
LogP3.03
Rot. Bonds3

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

2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 20873005) has the molecular formula C11H12F6O2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID20873005
Molecular FormulaC11H12F6O2
Molecular Weight290.20 g/mol
Exact Mass290.07
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(OCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2/c12-10(13,14)9(18,11(15,16)17)19-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,18H,3-5H2
InChIKeyNVSRQNODRLHTBM-UHFFFAOYSA-N
XLogP3.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 20873005) is 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(OCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NVSRQNODRLHTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O2/c12-10(13,14)9(18,11(15,16)17)19-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,18H,3-5H2.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 290.20 g/mol, XLogP of 3.03, 3 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-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 20873005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).