ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

C10H8ClF3N2O3 — CID 86657942

IUPACethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C10H8ClF3N2O3/c1-2-19-8(17)5-4-15-7(11)3-6(5)16-9(18)10(12,13)14/h3-4H,2H2,1H3,(H,15,16,18)
InChIKeyFDEYATFZAYNLNU-UHFFFAOYSA-N
MW296.63 g/mol
LogP2.41
Rot. Bonds3

About ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (PubChem CID 86657942) has the molecular formula C10H8ClF3N2O3 and a molecular weight of 296.63 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
PubChem CID86657942
Molecular FormulaC10H8ClF3N2O3
Molecular Weight296.63 g/mol
Exact Mass296.02
IUPAC Nameethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C10H8ClF3N2O3/c1-2-19-8(17)5-4-15-7(11)3-6(5)16-9(18)10(12,13)14/h3-4H,2H2,1H3,(H,15,16,18)
InChIKeyFDEYATFZAYNLNU-UHFFFAOYSA-N
XLogP2.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.63
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 6-chloro-4-[[(1S)-3-fluorocyclopentyl]amino]pyridine-3-carboxylate
CID 118206480
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate
CID 23631003
ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate
CID 89335323
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
CID 90134379
ethyl 6-chloro-4-[[(2S)-2-hydroxycyclopentyl]amino]pyridine-3-carboxylate
CID 90134297
ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 2797906
ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate
CID 118206094

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (CID 86657942) is ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The InChIKey is FDEYATFZAYNLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O3/c1-2-19-8(17)5-4-15-7(11)3-6(5)16-9(18)10(12,13)14/h3-4H,2H2,1H3,(H,15,16,18).
What are the key properties of ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate has a molecular weight of 296.63 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 86657942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).