ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate

C15H10Cl3F3N2O3 — CID 633393

IUPACethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H10Cl3F3N2O3/c1-2-25-14(24)9-11(10(16)13(18)23-12(9)17)22-7-3-5-8(6-4-7)26-15(19,20)21/h3-6H,2H2,1H3,(H,22,23)
InChIKeyMBNCEJWAHICNHT-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.86
Rot. Bonds5

About ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate

ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate (PubChem CID 633393) has the molecular formula C15H10Cl3F3N2O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate
PubChem CID633393
Molecular FormulaC15H10Cl3F3N2O3
Molecular Weight429.61 g/mol
Exact Mass427.97
IUPAC Nameethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H10Cl3F3N2O3/c1-2-25-14(24)9-11(10(16)13(18)23-12(9)17)22-7-3-5-8(6-4-7)26-15(19,20)21/h3-6H,2H2,1H3,(H,22,23)
InChIKeyMBNCEJWAHICNHT-UHFFFAOYSA-N
XLogP5.86
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,4,5,6-tetrachloro-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 1044959
Ethyl 2,5,6-trichloro-4-[(3-fluorophenyl)amino]pyridine-3-carboxylate
CID 1259187
2,4,6-trichloro-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 579068
2,5-Dichloro-N-(4-methoxy-phenyl)-4,6-dimethyl-nicotinamide
CID 608822
2,6-dichloro-N-(4-methoxyphenyl)-4-methylpyridine-3-carboxamide
CID 685922
Ethyl 2,5,6-trichloro-4-[(4-methoxyphenyl)amino]pyridine-3-carboxylate
CID 1044255
2,6-dichloro-5-fluoro-N-(3-methoxyphenyl)nicotinamide
CID 850419
2,6-dichloro-5-fluoro-N-(4-phenoxyphenyl)nicotinamide
CID 985601
2-Chloro-5-((4-(trifluoromethoxy)phenyl)carbamoyl)nicotinic acid ethyl ester
CID 89906862
5,6-Dichloro-4-(3-fluoro-4-methoxyphenylamino)nicotinic acid
CID 118412545
5,6-Dichloro-4-(2-fluoro-4-methoxyphenylamino)nicotinic acid
CID 118412605
ethyl (E)-4-[2,6-dichloro-5-fluoro-4-(4-hydroxyanilino)-3-pyridinyl]-4-oxobut-2-enoate
CID 141549713

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate (CID 633393) is ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate is CCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate?
The InChIKey is MBNCEJWAHICNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3F3N2O3/c1-2-25-14(24)9-11(10(16)13(18)23-12(9)17)22-7-3-5-8(6-4-7)26-15(19,20)21/h3-6H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate?
ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate has a molecular weight of 429.61 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,6-trichloro-4-[4-(trifluoromethoxy)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 633393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).