1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene

C12H14F6O2 — CID 140734745

IUPAC1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene
SMILESCOCC(F)(F)C(F)(F)C(F)(F)OC12C=CC(CC1)C2
InChIInChI=1S/C12H14F6O2/c1-19-7-10(13,14)11(15,16)12(17,18)20-9-4-2-8(6-9)3-5-9/h2,4,8H,3,5-7H2,1H3
InChIKeyKPIBFZDGLHVDBY-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.62
Rot. Bonds6

About 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene

1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene (PubChem CID 140734745) has the molecular formula C12H14F6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene
PubChem CID140734745
Molecular FormulaC12H14F6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene
SMILESCOCC(F)(F)C(F)(F)C(F)(F)OC12C=CC(CC1)C2
InChIInChI=1S/C12H14F6O2/c1-19-7-10(13,14)11(15,16)12(17,18)20-9-4-2-8(6-9)3-5-9/h2,4,8H,3,5-7H2,1H3
InChIKeyKPIBFZDGLHVDBY-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Exo-butoxybicyclo[2.2.1]hept-2-ene
CID 66877328
5-(1,1,1,2-Tetrafluoropropan-2-yl)-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59024486
5-(Trifluoromethoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59046585
5-[(1-Ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022795
5-[Difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022904
1-Ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene
CID 140105387
1-(4-Ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene
CID 140734748
(6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 162548438
1-Methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 162577533
1-Ethoxybicyclo[2.2.1]hept-2-ene
CID 139634158
1-Propoxybicyclo[2.2.1]hept-2-ene
CID 153908850
1-Prop-2-enoxybicyclo[2.2.1]hept-2-ene
CID 177758059

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene (CID 140734745) is 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene is COCC(F)(F)C(F)(F)C(F)(F)OC12C=CC(CC1)C2.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene?
The InChIKey is KPIBFZDGLHVDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O2/c1-19-7-10(13,14)11(15,16)12(17,18)20-9-4-2-8(6-9)3-5-9/h2,4,8H,3,5-7H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene?
1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene has a molecular weight of 304.23 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 140734745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).