3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene

C8H6F4O — CID 140998007

IUPAC3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(C1=CC2OC2C=C1)C(F)(F)F
InChIInChI=1S/C8H6F4O/c9-7(8(10,11)12)4-1-2-5-6(3-4)13-5/h1-3,5-7H
InChIKeyNGCYQOYLBSGJIJ-UHFFFAOYSA-N
MW194.13 g/mol
LogP2.15
Rot. Bonds1

About 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene

3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 140998007) has the molecular formula C8H6F4O and a molecular weight of 194.13 g/mol. Its IUPAC name is 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID140998007
Molecular FormulaC8H6F4O
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Name3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(C1=CC2OC2C=C1)C(F)(F)F
InChIInChI=1S/C8H6F4O/c9-7(8(10,11)12)4-1-2-5-6(3-4)13-5/h1-3,5-7H
InChIKeyNGCYQOYLBSGJIJ-UHFFFAOYSA-N
XLogP2.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 140998007) is 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene is FC(C1=CC2OC2C=C1)C(F)(F)F.
What is the InChIKey of 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is NGCYQOYLBSGJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O/c9-7(8(10,11)12)4-1-2-5-6(3-4)13-5/h1-3,5-7H.
What are the key properties of 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 194.13 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2,2-tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 140998007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).