2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone

C8H5F3O2 — CID 162535764

IUPAC2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone
SMILESO=C(C(F)(F)F)C12C=CC=CC1O2
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6(12)7-4-2-1-3-5(7)13-7/h1-5H
InChIKeyKPSQQRHVTFAOHY-UHFFFAOYSA-N
MW190.12 g/mol
LogP1.38
Rot. Bonds1

About 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone

2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone (PubChem CID 162535764) has the molecular formula C8H5F3O2 and a molecular weight of 190.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone
PubChem CID162535764
Molecular FormulaC8H5F3O2
Molecular Weight190.12 g/mol
Exact Mass190.02
IUPAC Name2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone
SMILESO=C(C(F)(F)F)C12C=CC=CC1O2
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6(12)7-4-2-1-3-5(7)13-7/h1-5H
InChIKeyKPSQQRHVTFAOHY-UHFFFAOYSA-N
XLogP1.38
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone (CID 162535764) is 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone is O=C(C(F)(F)F)C12C=CC=CC1O2.
What is the InChIKey of 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone?
The InChIKey is KPSQQRHVTFAOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2/c9-8(10,11)6(12)7-4-2-1-3-5(7)13-7/h1-5H.
What are the key properties of 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone?
2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone has a molecular weight of 190.12 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 162535764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).