(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide

C10H5BrClFN6 — CID 172977454

IUPAC(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(Cl)c(F)c1C#N
InChIInChI=1S/C10H5BrClFN6/c11-5-1-6(12)8(13)4(2-14)9(5)19-18-7(3-15)10(16)17/h1,19H,(H3,16,17)/b18-7+
InChIKeyUCZMDWTVNSPMRL-CNHKJKLMSA-N
MW343.55 g/mol
LogP2.34
Rot. Bonds3

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

(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172977454) has the molecular formula C10H5BrClFN6 and a molecular weight of 343.55 g/mol. Its IUPAC name is (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide
PubChem CID172977454
Molecular FormulaC10H5BrClFN6
Molecular Weight343.55 g/mol
Exact Mass341.94
IUPAC Name(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(Cl)c(F)c1C#N
InChIInChI=1S/C10H5BrClFN6/c11-5-1-6(12)8(13)4(2-14)9(5)19-18-7(3-15)10(16)17/h1,19H,(H3,16,17)/b18-7+
InChIKeyUCZMDWTVNSPMRL-CNHKJKLMSA-N
XLogP2.34
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(6-bromo-2,4-dichloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979841
(1Z)-2-amino-N-(4,6-dibromo-2-chloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978006
(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978312
(1Z)-2-amino-N-(2,4-dibromo-3,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 172932026
(1Z)-2-amino-N-(3-bromo-2-chloro-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979744
(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172931884
(1Z)-2-amino-N-[2,4-dibromo-6-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931638
(1Z)-2-amino-N-(2,4-dichloro-6-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931915
(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931806
(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172932081

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide (CID 172977454) is (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(Cl)c(F)c1C#N.
What is the InChIKey of (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is UCZMDWTVNSPMRL-CNHKJKLMSA-N. The full InChI is InChI=1S/C10H5BrClFN6/c11-5-1-6(12)8(13)4(2-14)9(5)19-18-7(3-15)10(16)17/h1,19H,(H3,16,17)/b18-7+.
What are the key properties of (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 343.55 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).