5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene

C13H15F7O2 — CID 58782385

IUPAC5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)CC2C=CC1C2
InChIInChI=1S/C13H15F7O2/c1-2-21-7-22-11(12(15,16)17,13(18,19)20)10(14)6-8-3-4-9(10)5-8/h3-4,8-9H,2,5-7H2,1H3
InChIKeyBSKPDGZBYQWUAC-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.16
Rot. Bonds5

About 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene

5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene (PubChem CID 58782385) has the molecular formula C13H15F7O2 and a molecular weight of 336.25 g/mol. Its IUPAC name is 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene
PubChem CID58782385
Molecular FormulaC13H15F7O2
Molecular Weight336.25 g/mol
Exact Mass336.10
IUPAC Name5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)CC2C=CC1C2
InChIInChI=1S/C13H15F7O2/c1-2-21-7-22-11(12(15,16)17,13(18,19)20)10(14)6-8-3-4-9(10)5-8/h3-4,8-9H,2,5-7H2,1H3
InChIKeyBSKPDGZBYQWUAC-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 20756271
4-(2-Bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane
CID 20789757
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene
CID 20813309
2-(2-Bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20873005
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
CID 21018021
5-[[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 21053449
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21301221
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21362176
1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol
CID 22237067
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 22278100
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278101
5-(3,3,3-Trifluoro-2-methoxypropyl)bicyclo[2.2.1]hept-2-ene
CID 22278113

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene (CID 58782385) is 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene is CCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)CC2C=CC1C2.
What is the InChIKey of 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene?
The InChIKey is BSKPDGZBYQWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F7O2/c1-2-21-7-22-11(12(15,16)17,13(18,19)20)10(14)6-8-3-4-9(10)5-8/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene?
5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene has a molecular weight of 336.25 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-fluorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58782385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).