[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C17H14F3N3O6 — CID 46696968

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C17H14F3N3O6/c1-10-3-2-4-12(23(26)27)15(10)22-13(24)8-28-16(25)11-5-6-14(21-7-11)29-9-17(18,19)20/h2-7H,8-9H2,1H3,(H,22,24)
InChIKeyVINHOYODWQYOHI-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.03
Rot. Bonds7

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 46696968) has the molecular formula C17H14F3N3O6 and a molecular weight of 413.31 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID46696968
Molecular FormulaC17H14F3N3O6
Molecular Weight413.31 g/mol
Exact Mass413.08
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C17H14F3N3O6/c1-10-3-2-4-12(23(26)27)15(10)22-13(24)8-28-16(25)11-5-6-14(21-7-11)29-9-17(18,19)20/h2-7H,8-9H2,1H3,(H,22,24)
InChIKeyVINHOYODWQYOHI-UHFFFAOYSA-N
XLogP3.03
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853890
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764087
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46519896
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 46696968) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is VINHOYODWQYOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O6/c1-10-3-2-4-12(23(26)27)15(10)22-13(24)8-28-16(25)11-5-6-14(21-7-11)29-9-17(18,19)20/h2-7H,8-9H2,1H3,(H,22,24).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 413.31 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 46696968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).