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

C11H12F6O — CID 22278118

IUPAC5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene
SMILESCOC(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O/c1-18-9(10(12,13)14,11(15,16)17)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyPZBSWQLJABGUNI-UHFFFAOYSA-N
MW274.20 g/mol
LogP3.71
Rot. Bonds2

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

5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene (PubChem CID 22278118) 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-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene
PubChem CID22278118
Molecular FormulaC11H12F6O
Molecular Weight274.20 g/mol
Exact Mass274.08
IUPAC Name5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene
SMILESCOC(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O/c1-18-9(10(12,13)14,11(15,16)17)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyPZBSWQLJABGUNI-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
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 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene (CID 22278118) is 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene is COC(C1CC2C=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)bicyclo[2.2.1]hept-2-ene?
The InChIKey is PZBSWQLJABGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O/c1-18-9(10(12,13)14,11(15,16)17)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)bicyclo[2.2.1]hept-2-ene?
5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 274.20 g/mol, XLogP of 3.71, 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-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22278118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).