(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide

C9H5BrClF2N5 — CID 172978312

IUPAC(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(F)cc(Cl)c(F)c1Br
InChIInChI=1S/C9H5BrClF2N5/c10-6-7(13)3(11)1-4(12)8(6)18-17-5(2-14)9(15)16/h1,18H,(H3,15,16)/b17-5+
InChIKeyUBRMCXWFHZSVEZ-YAXRCOADSA-N
MW336.53 g/mol
LogP2.61
Rot. Bonds3

About (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172978312) has the molecular formula C9H5BrClF2N5 and a molecular weight of 336.53 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide
PubChem CID172978312
Molecular FormulaC9H5BrClF2N5
Molecular Weight336.53 g/mol
Exact Mass334.94
IUPAC Name(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(F)cc(Cl)c(F)c1Br
InChIInChI=1S/C9H5BrClF2N5/c10-6-7(13)3(11)1-4(12)8(6)18-17-5(2-14)9(15)16/h1,18H,(H3,15,16)/b17-5+
InChIKeyUBRMCXWFHZSVEZ-YAXRCOADSA-N
XLogP2.61
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 52.61
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(6-bromo-2,4-dichloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979841
(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172977454
(1Z)-2-amino-N-(4,6-dibromo-2-chloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978006
(1Z)-2-amino-N-(2,4-dibromo-3,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 172932026
(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931806
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-(5-chloro-2,3-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980243
(1Z)-2-amino-N-(2,4-dichloro-6-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931915
(1Z)-2-amino-N-(3-bromo-2-chloro-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979744
(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172932081
(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide (CID 172978312) is (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(F)cc(Cl)c(F)c1Br.
What is the InChIKey of (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is UBRMCXWFHZSVEZ-YAXRCOADSA-N. The full InChI is InChI=1S/C9H5BrClF2N5/c10-6-7(13)3(11)1-4(12)8(6)18-17-5(2-14)9(15)16/h1,18H,(H3,15,16)/b17-5+.
What are the key properties of (1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 336.53 g/mol, XLogP of 2.61, 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-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).