3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one

C11H5F3O3 — CID 139790785

IUPAC3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one
SMILESO=C(c1c2cccccc-2oc1=O)C(F)(F)F
InChIInChI=1S/C11H5F3O3/c12-11(13,14)9(15)8-6-4-2-1-3-5-7(6)17-10(8)16/h1-5H
InChIKeyOTZGAAYZCKJPJY-UHFFFAOYSA-N
MW242.15 g/mol
LogP2.49
Rot. Bonds1

About 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one

3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one (PubChem CID 139790785) has the molecular formula C11H5F3O3 and a molecular weight of 242.15 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one
PubChem CID139790785
Molecular FormulaC11H5F3O3
Molecular Weight242.15 g/mol
Exact Mass242.02
IUPAC Name3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one
SMILESO=C(c1c2cccccc-2oc1=O)C(F)(F)F
InChIInChI=1S/C11H5F3O3/c12-11(13,14)9(15)8-6-4-2-1-3-5-7(6)17-10(8)16/h1-5H
InChIKeyOTZGAAYZCKJPJY-UHFFFAOYSA-N
XLogP2.49
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-2H-cyclohepta[b]furan-2-one
CID 5324003
6-ethenyl-5-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroacetyl)pyran-2-one
CID 134590956
3-Acetyl-8-methoxy-2H-cyclohepta[b]furan-2-one
CID 14972959
7-methyl-2-(trifluoromethyl)-4H,5H-pyrano[4,3-b]pyran-4,5-dione
CID 1490747
3-Acetyl-5-propan-2-ylcyclohepta[b]furan-2-one
CID 14545191
3-Acetyl-5,7-dideuteriocyclohepta[b]furan-2-one
CID 21608176
(3-Acetyl-2-oxocyclohepta[b]furan-8-yl) acetate
CID 85595805
3-Acetyl-7-propan-2-ylcyclohepta[b]furan-2-one
CID 85599813

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one (CID 139790785) is 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one is O=C(c1c2cccccc-2oc1=O)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one?
The InChIKey is OTZGAAYZCKJPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3O3/c12-11(13,14)9(15)8-6-4-2-1-3-5-7(6)17-10(8)16/h1-5H.
What are the key properties of 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one?
3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one has a molecular weight of 242.15 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)cyclohepta[b]furan-2-one is sourced from PubChem (CID 139790785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).