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

C11H12F6O — CID 102594862

IUPAC5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
SMILESCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O/c1-9(10(12,13)14,11(15,16)17)18-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyKZHDLVJUPGXXGN-UHFFFAOYSA-N
MW274.20 g/mol
LogP3.85
Rot. Bonds2

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

5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene (PubChem CID 102594862) has the molecular formula C11H12F6O and a molecular weight of 274.20 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
PubChem CID102594862
Molecular FormulaC11H12F6O
Molecular Weight274.20 g/mol
Exact Mass274.08
IUPAC Name5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
SMILESCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O/c1-9(10(12,13)14,11(15,16)17)18-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyKZHDLVJUPGXXGN-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene with MolForge

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Related Compounds

3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol
CID 58743430
(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
CID 59080048
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] formate
CID 101061525
4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol
CID 58743476
5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol
CID 58743445
8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol
CID 58743456
(1S,4S,5S)-5-(methoxymethoxy)bicyclo[2.2.1]hept-2-ene
CID 101216179
5-propoxybicyclo[2.2.1]hept-2-ene
CID 22754180
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
CID 177443621
CID 177443621
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
2-(2-bicyclo[2.2.1]hept-5-enyloxy)oxolane
CID 22336684

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene (CID 102594862) is 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene is CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene?
The InChIKey is KZHDLVJUPGXXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O/c1-9(10(12,13)14,11(15,16)17)18-8-5-6-2-3-7(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-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene?
5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene has a molecular weight of 274.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102594862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).