N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide

C10H8F3NO3 — CID 11436551

IUPACN-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide
SMILESCC1=C(C)C(=O)C(NC(=O)C(F)(F)F)=CC1=O
InChIInChI=1S/C10H8F3NO3/c1-4-5(2)8(16)6(3-7(4)15)14-9(17)10(11,12)13/h3H,1-2H3,(H,14,17)
InChIKeyHMMBVHGBURWOQF-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.04
Rot. Bonds1

About N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide

N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide (PubChem CID 11436551) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide
PubChem CID11436551
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC NameN-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide
SMILESCC1=C(C)C(=O)C(NC(=O)C(F)(F)F)=CC1=O
InChIInChI=1S/C10H8F3NO3/c1-4-5(2)8(16)6(3-7(4)15)14-9(17)10(11,12)13/h3H,1-2H3,(H,14,17)
InChIKeyHMMBVHGBURWOQF-UHFFFAOYSA-N
XLogP1.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide (CID 11436551) is N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide is CC1=C(C)C(=O)C(NC(=O)C(F)(F)F)=CC1=O.
What is the InChIKey of N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide?
The InChIKey is HMMBVHGBURWOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-4-5(2)8(16)6(3-7(4)15)14-9(17)10(11,12)13/h3H,1-2H3,(H,14,17).
What are the key properties of N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide?
N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide has a molecular weight of 247.17 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11436551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).