[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate

C14H9ClF3N3O3 — CID 24980110

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H9ClF3N3O3/c15-8-1-2-10(9(5-8)14(16,17)18)21-12(22)7-24-13(23)11-6-19-3-4-20-11/h1-6H,7H2,(H,21,22)
InChIKeyQYRYRLHJNXUMML-UHFFFAOYSA-N
MW359.69 g/mol
LogP2.94
Rot. Bonds4

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 24980110) has the molecular formula C14H9ClF3N3O3 and a molecular weight of 359.69 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID24980110
Molecular FormulaC14H9ClF3N3O3
Molecular Weight359.69 g/mol
Exact Mass359.03
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H9ClF3N3O3/c15-8-1-2-10(9(5-8)14(16,17)18)21-12(22)7-24-13(23)11-6-19-3-4-20-11/h1-6H,7H2,(H,21,22)
InChIKeyQYRYRLHJNXUMML-UHFFFAOYSA-N
XLogP2.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate (CID 24980110) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is QYRYRLHJNXUMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3/c15-8-1-2-10(9(5-8)14(16,17)18)21-12(22)7-24-13(23)11-6-19-3-4-20-11/h1-6H,7H2,(H,21,22).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 359.69 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 24980110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).