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

C12H11ClF3N3O — CID 11449601

IUPAC2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide
SMILESCNC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClF3N3O/c1-18-11(20)6-19(7-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4H,6-7H2,1H3,(H,18,20)
InChIKeyAUSIBPLVYPVKSG-UHFFFAOYSA-N
MW305.69 g/mol
LogP2.33
Rot. Bonds4

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

2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide (PubChem CID 11449601) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide
PubChem CID11449601
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide
SMILESCNC(=O)CN(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClF3N3O/c1-18-11(20)6-19(7-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4H,6-7H2,1H3,(H,18,20)
InChIKeyAUSIBPLVYPVKSG-UHFFFAOYSA-N
XLogP2.33
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide?
The IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide (CID 11449601) is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide.
What is the SMILES notation for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide?
The canonical SMILES for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide is CNC(=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-methylacetamide?
The InChIKey is AUSIBPLVYPVKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c1-18-11(20)6-19(7-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4H,6-7H2,1H3,(H,18,20).
What are the key properties of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide?
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide has a molecular weight of 305.69 g/mol, XLogP of 2.33, 4 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-methylacetamide is sourced from PubChem (CID 11449601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).