1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone

C11H7F9O — CID 541073

IUPAC1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone
SMILESCC(=O)C1=CC(C(F)(F)F)C=C(C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C11H7F9O/c1-4(21)6-2-5(9(12,13)14)3-7(10(15,16)17)8(6)11(18,19)20/h2-3,5,8H,1H3
InChIKeyPSANNOUCHBNOPQ-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.36
Rot. Bonds1

About 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone

1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone (PubChem CID 541073) has the molecular formula C11H7F9O and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone
PubChem CID541073
Molecular FormulaC11H7F9O
Molecular Weight326.16 g/mol
Exact Mass326.04
IUPAC Name1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone
SMILESCC(=O)C1=CC(C(F)(F)F)C=C(C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C11H7F9O/c1-4(21)6-2-5(9(12,13)14)3-7(10(15,16)17)8(6)11(18,19)20/h2-3,5,8H,1H3
InChIKeyPSANNOUCHBNOPQ-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone?
The IUPAC name of 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone (CID 541073) is 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone is CC(=O)C1=CC(C(F)(F)F)C=C(C(F)(F)F)C1C(F)(F)F.
What is the InChIKey of 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone?
The InChIKey is PSANNOUCHBNOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O/c1-4(21)6-2-5(9(12,13)14)3-7(10(15,16)17)8(6)11(18,19)20/h2-3,5,8H,1H3.
What are the key properties of 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone?
1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone has a molecular weight of 326.16 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone is sourced from PubChem (CID 541073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).