(1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide

C11H5Cl2F3N4 — CID 10903317

IUPAC(1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide
SMILESN#CC/C(C#N)=N\Nc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5Cl2F3N4/c12-8-3-6(11(14,15)16)4-9(13)10(8)20-19-7(5-18)1-2-17/h3-4,20H,1H2/b19-7+
InChIKeyBPURUDFMSCZDHC-FBCYGCLPSA-N
MW321.09 g/mol
LogP4.22
Rot. Bonds3

About (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide

(1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide (PubChem CID 10903317) has the molecular formula C11H5Cl2F3N4 and a molecular weight of 321.09 g/mol. Its IUPAC name is (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide
PubChem CID10903317
Molecular FormulaC11H5Cl2F3N4
Molecular Weight321.09 g/mol
Exact Mass319.98
IUPAC Name(1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide
SMILESN#CC/C(C#N)=N\Nc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5Cl2F3N4/c12-8-3-6(11(14,15)16)4-9(13)10(8)20-19-7(5-18)1-2-17/h3-4,20H,1H2/b19-7+
InChIKeyBPURUDFMSCZDHC-FBCYGCLPSA-N
XLogP4.22
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[2,6-Dichloro-4-(trifluoromethyl)phenyl]hydrazine
CID 688223
Propanedinitrile, ((2,4-dichloro-6-methylphenyl)hydrazono)-
CID 3049421
Propanedinitrile, ((4-cyano-2,6-dichlorophenyl)hydrazono)-
CID 3049422
(NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine
CID 137278496
(NE)-N-[(2Z)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]propylidene]hydroxylamine
CID 137278501
2-[2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 2741106
Methyl cyano{2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene}acetate
CID 72791009
3-(2,6-Dichloro-4-trifluoromethylphenylhydrazino)propionitrile
CID 11087805
(2,6-Dichloro-4-(trifluoromethyl)phenyl)hydrazine hydrochloride
CID 13121994
2-[[2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
CID 13121995
(1Z)-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanehydrazonoyl bromide
CID 14280185
[2,6-Dichloro-4-(difluoromethyl)phenyl]hydrazine
CID 14421505

Frequently Asked Questions

What is the IUPAC name of (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The IUPAC name of (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide (CID 10903317) is (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The canonical SMILES for (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide is N#CC/C(C#N)=N\Nc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The InChIKey is BPURUDFMSCZDHC-FBCYGCLPSA-N. The full InChI is InChI=1S/C11H5Cl2F3N4/c12-8-3-6(11(14,15)16)4-9(13)10(8)20-19-7(5-18)1-2-17/h3-4,20H,1H2/b19-7+.
What are the key properties of (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide?
(1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide has a molecular weight of 321.09 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]ethanimidoyl cyanide is sourced from PubChem (CID 10903317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).