1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene

C8H5F5O — CID 91620439

IUPAC1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCC12OC1(F)C(F)=C(F)C(F)=C2F
InChIInChI=1S/C8H5F5O/c1-2-7-5(11)3(9)4(10)6(12)8(7,13)14-7/h2H2,1H3
InChIKeyJXEHWGGUSSBJOS-UHFFFAOYSA-N
MW212.12 g/mol
LogP3.15
Rot. Bonds1

About 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene

1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 91620439) has the molecular formula C8H5F5O and a molecular weight of 212.12 g/mol. Its IUPAC name is 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID91620439
Molecular FormulaC8H5F5O
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCC12OC1(F)C(F)=C(F)C(F)=C2F
InChIInChI=1S/C8H5F5O/c1-2-7-5(11)3(9)4(10)6(12)8(7,13)14-7/h2H2,1H3
InChIKeyJXEHWGGUSSBJOS-UHFFFAOYSA-N
XLogP3.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 154636951
4,5-diethyl-2,2-difluoro-1,3-dioxolane
CID 163770260
(2S,5R)-2,5-dibromo-2,3,4,5-tetrafluorofuran
CID 23235462
5-chloro-1,2,3,4,5-pentafluorocyclopenta-1,3-diene
CID 14024623
3-ethyl-3-fluorooxetane-2,4-dione
CID 174939367
2-ethyl-4,5-difluoro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane
CID 170016088
1,2,3,3,4,5,6,6-octafluorocyclohexa-1,4-diene
CID 12697770
methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate
CID 79298959
tetrakis(1,2,3,4,5-pentafluoro-6-methylcyclohexa-2,4-dien-1-yl)boranuide
CID 174225846
2-ethyl-4-[2-ethyl-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolan-4-yl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane
CID 59628174
1-(2,2-dimethylpropyl)-2,3,4,5,5,6-hexafluorocyclohexa-1,3-diene
CID 173293175
3,4,5,6-tetrachloro-1,2,3,4,5,6-hexafluorocyclohexene
CID 175040926

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 91620439) is 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene is CCC12OC1(F)C(F)=C(F)C(F)=C2F.
What is the InChIKey of 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is JXEHWGGUSSBJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O/c1-2-7-5(11)3(9)4(10)6(12)8(7,13)14-7/h2H2,1H3.
What are the key properties of 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 212.12 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,4,5,6-pentafluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 91620439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).