3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one

C11H11F3O3 — CID 59518448

IUPAC3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)(C)C(=O)C(C(=O)C(F)(F)F)=C1O
InChIInChI=1S/C11H11F3O3/c1-5-4-10(2,3)8(16)6(7(5)15)9(17)11(12,13)14/h4,15H,1-3H3
InChIKeyWQKVUQFYNTWRQB-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.49
Rot. Bonds1

About 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one

3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one (PubChem CID 59518448) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one
PubChem CID59518448
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)(C)C(=O)C(C(=O)C(F)(F)F)=C1O
InChIInChI=1S/C11H11F3O3/c1-5-4-10(2,3)8(16)6(7(5)15)9(17)11(12,13)14/h4,15H,1-3H3
InChIKeyWQKVUQFYNTWRQB-UHFFFAOYSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one (CID 59518448) is 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one is CC1=CC(C)(C)C(=O)C(C(=O)C(F)(F)F)=C1O.
What is the InChIKey of 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one?
The InChIKey is WQKVUQFYNTWRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-5-4-10(2,3)8(16)6(7(5)15)9(17)11(12,13)14/h4,15H,1-3H3.
What are the key properties of 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one?
3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one has a molecular weight of 248.20 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6,6-trimethyl-2-(2,2,2-trifluoroacetyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 59518448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).