2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide

C12H4Cl2F6N4S — CID 73033826

IUPAC2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide
SMILESN#CC(=NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(C#N)SC(F)(F)F
InChIInChI=1S/C12H4Cl2F6N4S/c13-6-1-5(11(15,16)17)2-7(14)10(6)24-23-8(3-21)9(4-22)25-12(18,19)20/h1-2,9,24H
InChIKeyVUKNHTVKQVHRSS-UHFFFAOYSA-N
MW421.15 g/mol
LogP5.45
Rot. Bonds4

About 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide

2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide (PubChem CID 73033826) has the molecular formula C12H4Cl2F6N4S and a molecular weight of 421.15 g/mol. Its IUPAC name is 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide.

Molecular Properties

Compound Name2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide
PubChem CID73033826
Molecular FormulaC12H4Cl2F6N4S
Molecular Weight421.15 g/mol
Exact Mass419.94
IUPAC Name2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide
SMILESN#CC(=NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(C#N)SC(F)(F)F
InChIInChI=1S/C12H4Cl2F6N4S/c13-6-1-5(11(15,16)17)2-7(14)10(6)24-23-8(3-21)9(4-22)25-12(18,19)20/h1-2,9,24H
InChIKeyVUKNHTVKQVHRSS-UHFFFAOYSA-N
XLogP5.45
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.15
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide?
The IUPAC name of 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide (CID 73033826) is 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide.
What is the SMILES notation for 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide?
The canonical SMILES for 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide is N#CC(=NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(C#N)SC(F)(F)F.
What is the InChIKey of 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide?
The InChIKey is VUKNHTVKQVHRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F6N4S/c13-6-1-5(11(15,16)17)2-7(14)10(6)24-23-8(3-21)9(4-22)25-12(18,19)20/h1-2,9,24H.
What are the key properties of 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide?
2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide has a molecular weight of 421.15 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-(trifluoromethylsulfanyl)ethanimidoyl cyanide is sourced from PubChem (CID 73033826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).