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

C12H14F6O2 — CID 58887031

IUPAC5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
SMILESCOC(OCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O2/c1-19-10(11(13,14)15,12(16,17)18)20-6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyAMAOTHGCKOJEII-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.68
Rot. Bonds4

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

5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 58887031) has the molecular formula C12H14F6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID58887031
Molecular FormulaC12H14F6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
SMILESCOC(OCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O2/c1-19-10(11(13,14)15,12(16,17)18)20-6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyAMAOTHGCKOJEII-UHFFFAOYSA-N
XLogP3.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.68
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)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene (CID 58887031) is 5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]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)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene is COC(OCC1CC2C=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)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is AMAOTHGCKOJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O2/c1-19-10(11(13,14)15,12(16,17)18)20-6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
5-[(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 304.23 g/mol, XLogP of 3.68, 4 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)oxymethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58887031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).