4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one

C9H9F3O — CID 173111909

IUPAC4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)C(=O)C(C(F)(F)F)=C1
InChIInChI=1S/C9H9F3O/c1-5-3-6(2)8(13)7(4-5)9(10,11)12/h3-4,6H,1-2H3
InChIKeyKDWONPFMEKRNNH-UHFFFAOYSA-N
MW190.16 g/mol
LogP2.64
Rot. Bonds

About 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one

4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one (PubChem CID 173111909) has the molecular formula C9H9F3O and a molecular weight of 190.16 g/mol. Its IUPAC name is 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one
PubChem CID173111909
Molecular FormulaC9H9F3O
Molecular Weight190.16 g/mol
Exact Mass190.06
IUPAC Name4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)C(=O)C(C(F)(F)F)=C1
InChIInChI=1S/C9H9F3O/c1-5-3-6(2)8(13)7(4-5)9(10,11)12/h3-4,6H,1-2H3
InChIKeyKDWONPFMEKRNNH-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one (CID 173111909) is 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one is CC1=CC(C)C(=O)C(C(F)(F)F)=C1.
What is the InChIKey of 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is KDWONPFMEKRNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O/c1-5-3-6(2)8(13)7(4-5)9(10,11)12/h3-4,6H,1-2H3.
What are the key properties of 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 190.16 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 173111909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).