(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide

C9H6ClF2N5 — CID 172931806

IUPAC(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(F)cc1F
InChIInChI=1S/C9H6ClF2N5/c10-4-1-7(6(12)2-5(4)11)16-17-8(3-13)9(14)15/h1-2,16H,(H3,14,15)/b17-8+
InChIKeyDOSKIJXUAMFTSW-CAOOACKPSA-N
MW257.63 g/mol
LogP1.85
Rot. Bonds3

About (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172931806) has the molecular formula C9H6ClF2N5 and a molecular weight of 257.63 g/mol. Its IUPAC name is (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
PubChem CID172931806
Molecular FormulaC9H6ClF2N5
Molecular Weight257.63 g/mol
Exact Mass257.03
IUPAC Name(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(F)cc1F
InChIInChI=1S/C9H6ClF2N5/c10-4-1-7(6(12)2-5(4)11)16-17-8(3-13)9(14)15/h1-2,16H,(H3,14,15)/b17-8+
InChIKeyDOSKIJXUAMFTSW-CAOOACKPSA-N
XLogP1.85
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(5-chloro-2,3-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980243
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(1Z)-2-amino-N-(4-cyano-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980111
(1Z)-2-amino-N-(2-fluoro-4-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172931612
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153
(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979971
(1Z)-2-amino-N-(3-bromo-2-chloro-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979744
(1Z)-2-amino-N-(2-chloro-5-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172931799
(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978312
(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976861
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide (CID 172931806) is (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(F)cc1F.
What is the InChIKey of (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is DOSKIJXUAMFTSW-CAOOACKPSA-N. The full InChI is InChI=1S/C9H6ClF2N5/c10-4-1-7(6(12)2-5(4)11)16-17-8(3-13)9(14)15/h1-2,16H,(H3,14,15)/b17-8+.
What are the key properties of (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 257.63 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172931806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).