(1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

C11H6BrF3N6 — CID 172932131

IUPAC(1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)c(C#N)cc1Br
InChIInChI=1S/C11H6BrF3N6/c12-7-1-5(3-16)6(11(13,14)15)2-8(7)20-21-9(4-17)10(18)19/h1-2,20H,(H3,18,19)/b21-9+
InChIKeyNVXYJOLNOGRMAY-ZVBGSRNCSA-N
MW359.11 g/mol
LogP2.57
Rot. Bonds3

About (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172932131) has the molecular formula C11H6BrF3N6 and a molecular weight of 359.11 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172932131
Molecular FormulaC11H6BrF3N6
Molecular Weight359.11 g/mol
Exact Mass357.98
IUPAC Name(1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)c(C#N)cc1Br
InChIInChI=1S/C11H6BrF3N6/c12-7-1-5(3-16)6(11(13,14)15)2-8(7)20-21-9(4-17)10(18)19/h1-2,20H,(H3,18,19)/b21-9+
InChIKeyNVXYJOLNOGRMAY-ZVBGSRNCSA-N
XLogP2.57
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.11
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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-[2,4-dibromo-6-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931638
(1Z)-2-amino-N-[4-fluoro-2-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931626
(1Z)-2-amino-N-[2,5-difluoro-3-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976168
(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978163
(1Z)-2-amino-N-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978285
(1Z)-2-amino-N-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979975
(1Z)-2-amino-2-imino-N-[4-methoxy-2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172931947
(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931818
(1Z)-2-amino-N-(3-bromo-2-chloro-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979744
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976861
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (CID 172932131) is (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)c(C#N)cc1Br.
What is the InChIKey of (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is NVXYJOLNOGRMAY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C11H6BrF3N6/c12-7-1-5(3-16)6(11(13,14)15)2-8(7)20-21-9(4-17)10(18)19/h1-2,20H,(H3,18,19)/b21-9+.
What are the key properties of (1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 359.11 g/mol, XLogP of 2.57, 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-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172932131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).