[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C15H10ClF3N2O4 — CID 2432275

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2O4/c16-12-2-1-10(7-11(12)15(17,18)19)20-13(22)8-25-14(23)9-3-5-21(24)6-4-9/h1-7H,8H2,(H,20,22)
InChIKeyJOXHECKNZZBJRY-UHFFFAOYSA-N
MW374.70 g/mol
LogP2.79
Rot. Bonds4

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2432275) has the molecular formula C15H10ClF3N2O4 and a molecular weight of 374.70 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2432275
Molecular FormulaC15H10ClF3N2O4
Molecular Weight374.70 g/mol
Exact Mass374.03
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2O4/c16-12-2-1-10(7-11(12)15(17,18)19)20-13(22)8-25-14(23)9-3-5-21(24)6-4-9/h1-7H,8H2,(H,20,22)
InChIKeyJOXHECKNZZBJRY-UHFFFAOYSA-N
XLogP2.79
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.70
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2364959
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 2571647
[2-(4-Nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3951109
[2-(2,3-Dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2408058
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416447
[2-(4-Chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2427659
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2574917
[1-(3-Chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2998662
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2094573
[2-(3-Fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407635
[2-(2,4-Dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407819
[2-(2-Methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834041

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2432275) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is JOXHECKNZZBJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O4/c16-12-2-1-10(7-11(12)15(17,18)19)20-13(22)8-25-14(23)9-3-5-21(24)6-4-9/h1-7H,8H2,(H,20,22).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 374.70 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2432275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).