N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide

C15H8Cl2FN3O — CID 587095

IUPACN-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
SMILESN#CC(=NNc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8Cl2FN3O/c16-10-3-1-9(2-4-10)15(22)14(8-19)21-20-11-5-6-13(18)12(17)7-11/h1-7,20H
InChIKeyZKULFSMYRSFHKE-UHFFFAOYSA-N
MW336.15 g/mol
LogP4.31
Rot. Bonds4

About N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide

N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide (PubChem CID 587095) has the molecular formula C15H8Cl2FN3O and a molecular weight of 336.15 g/mol. Its IUPAC name is N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
PubChem CID587095
Molecular FormulaC15H8Cl2FN3O
Molecular Weight336.15 g/mol
Exact Mass335.00
IUPAC NameN-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
SMILESN#CC(=NNc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8Cl2FN3O/c16-10-3-1-9(2-4-10)15(22)14(8-19)21-20-11-5-6-13(18)12(17)7-11/h1-7,20H
InChIKeyZKULFSMYRSFHKE-UHFFFAOYSA-N
XLogP4.31
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
(1E)-N-(3,5-dichloroanilino)-2-(3,4-dimethoxyphenyl)-2-oxoethanimidoyl cyanide
CID 135348499
(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide
CID 53257745
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
CID 5441374
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 2818912
N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 830587

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide?
The IUPAC name of N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide (CID 587095) is N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide is N#CC(=NNc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide?
The InChIKey is ZKULFSMYRSFHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FN3O/c16-10-3-1-9(2-4-10)15(22)14(8-19)21-20-11-5-6-13(18)12(17)7-11/h1-7,20H.
What are the key properties of N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide?
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide has a molecular weight of 336.15 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 587095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).