2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide

C19H20F3NO7S — CID 123217968

IUPAC2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C19H20F3NO7S/c1-23(2)14(26)9-30-18-13(31(3,28)29)8-7-10(16(18)19(20,21)22)17(27)15-11(24)5-4-6-12(15)25/h7-8,15H,4-6,9H2,1-3H3
InChIKeyJCNFVPUHISZWLC-UHFFFAOYSA-N
MW463.43 g/mol
LogP1.70
Rot. Bonds6

About 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide

2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide (PubChem CID 123217968) has the molecular formula C19H20F3NO7S and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
PubChem CID123217968
Molecular FormulaC19H20F3NO7S
Molecular Weight463.43 g/mol
Exact Mass463.09
IUPAC Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C19H20F3NO7S/c1-23(2)14(26)9-30-18-13(31(3,28)29)8-7-10(16(18)19(20,21)22)17(27)15-11(24)5-4-6-12(15)25/h7-8,15H,4-6,9H2,1-3H3
InChIKeyJCNFVPUHISZWLC-UHFFFAOYSA-N
XLogP1.70
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 53348213
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403518
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide
CID 58403524
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
CID 58403527
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 58403528
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 58403530
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403532
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 58403533
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 58403534
Methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate
CID 58403536
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 67328039
3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one
CID 67687004

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide (CID 123217968) is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F.
What is the InChIKey of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
The InChIKey is JCNFVPUHISZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO7S/c1-23(2)14(26)9-30-18-13(31(3,28)29)8-7-10(16(18)19(20,21)22)17(27)15-11(24)5-4-6-12(15)25/h7-8,15H,4-6,9H2,1-3H3.
What are the key properties of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide has a molecular weight of 463.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 123217968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).