2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide

C13H13ClF3N3O — CID 11197975

IUPAC2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClF3N3O/c1-2-19-12(21)7-20(8-13(15,16)17)10-4-3-9(6-18)11(14)5-10/h3-5H,2,7-8H2,1H3,(H,19,21)
InChIKeyMNHFEQLQPSHKIL-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.72
Rot. Bonds5

About 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide

2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide (PubChem CID 11197975) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide
PubChem CID11197975
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClF3N3O/c1-2-19-12(21)7-20(8-13(15,16)17)10-4-3-9(6-18)11(14)5-10/h3-5H,2,7-8H2,1H3,(H,19,21)
InChIKeyMNHFEQLQPSHKIL-UHFFFAOYSA-N
XLogP2.72
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide?
The IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide (CID 11197975) is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide.
What is the SMILES notation for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide?
The canonical SMILES for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide is CCNC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide?
The InChIKey is MNHFEQLQPSHKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-2-19-12(21)7-20(8-13(15,16)17)10-4-3-9(6-18)11(14)5-10/h3-5H,2,7-8H2,1H3,(H,19,21).
What are the key properties of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide?
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide has a molecular weight of 319.71 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-ethylacetamide is sourced from PubChem (CID 11197975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).