5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene

C11H12F6O2 — CID 58887036

IUPAC5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
SMILESCOC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2/c1-18-9(10(12,13)14,11(15,16)17)19-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyVQFXCIMVGXRFDZ-UHFFFAOYSA-N
MW290.20 g/mol
LogP3.43
Rot. Bonds3

About 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene

5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene (PubChem CID 58887036) has the molecular formula C11H12F6O2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
PubChem CID58887036
Molecular FormulaC11H12F6O2
Molecular Weight290.20 g/mol
Exact Mass290.07
IUPAC Name5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
SMILESCOC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2/c1-18-9(10(12,13)14,11(15,16)17)19-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyVQFXCIMVGXRFDZ-UHFFFAOYSA-N
XLogP3.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.43
H-Bond Donors ≤ 50
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 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene (CID 58887036) is 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene is COC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene?
The InChIKey is VQFXCIMVGXRFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O2/c1-18-9(10(12,13)14,11(15,16)17)19-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene?
5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene has a molecular weight of 290.20 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58887036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).