1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene

C13H16F6O2 — CID 140734748

IUPAC1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene
SMILESCCOCC(F)(F)C(F)(F)C(F)(F)OC12C=CC(CC1)C2
InChIInChI=1S/C13H16F6O2/c1-2-20-8-11(14,15)12(16,17)13(18,19)21-10-5-3-9(7-10)4-6-10/h3,5,9H,2,4,6-8H2,1H3
InChIKeyCONWWLVPOJEDHT-UHFFFAOYSA-N
MW318.26 g/mol
LogP4.01
Rot. Bonds7

About 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene

1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene (PubChem CID 140734748) has the molecular formula C13H16F6O2 and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene
PubChem CID140734748
Molecular FormulaC13H16F6O2
Molecular Weight318.26 g/mol
Exact Mass318.11
IUPAC Name1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene
SMILESCCOCC(F)(F)C(F)(F)C(F)(F)OC12C=CC(CC1)C2
InChIInChI=1S/C13H16F6O2/c1-2-20-8-11(14,15)12(16,17)13(18,19)21-10-5-3-9(7-10)4-6-10/h3,5,9H,2,4,6-8H2,1H3
InChIKeyCONWWLVPOJEDHT-UHFFFAOYSA-N
XLogP4.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 54.01
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-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-(1,1,2,2,3,3-Hexafluoro-4-methoxybutoxy)bicyclo[2.2.1]hept-2-ene
CID 140734745
5-[2-(1-Ethylcyclopentyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 141610586
(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-Propan-2-yloxybicyclo[2.2.1]hept-2-ene
CID 154334588

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene (CID 140734748) is 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene is CCOCC(F)(F)C(F)(F)C(F)(F)OC12C=CC(CC1)C2.
What is the InChIKey of 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene?
The InChIKey is CONWWLVPOJEDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O2/c1-2-20-8-11(14,15)12(16,17)13(18,19)21-10-5-3-9(7-10)4-6-10/h3,5,9H,2,4,6-8H2,1H3.
What are the key properties of 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene?
1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene has a molecular weight of 318.26 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-1,1,2,2,3,3-hexafluorobutoxy)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 140734748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).