(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

C11H9BrF3N5 — CID 172978163

IUPAC(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc(Br)c1C
InChIInChI=1S/C11H9BrF3N5/c1-5-7(12)2-6(11(13,14)15)3-8(5)19-20-9(4-16)10(17)18/h2-3,19H,1H3,(H3,17,18)/b20-9+
InChIKeyCTCUMKDOMVEWSG-AWQFTUOYSA-N
MW348.13 g/mol
LogP3.00
Rot. Bonds3

About (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978163) has the molecular formula C11H9BrF3N5 and a molecular weight of 348.13 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978163
Molecular FormulaC11H9BrF3N5
Molecular Weight348.13 g/mol
Exact Mass347.00
IUPAC Name(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc(Br)c1C
InChIInChI=1S/C11H9BrF3N5/c1-5-7(12)2-6(11(13,14)15)3-8(5)19-20-9(4-16)10(17)18/h2-3,19H,1H3,(H3,17,18)/b20-9+
InChIKeyCTCUMKDOMVEWSG-AWQFTUOYSA-N
XLogP3.00
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976861
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172932131
(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-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide
CID 172979370
(1Z)-2-amino-2-imino-N-[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172977754
(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-chloro-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979744
(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978790
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (CID 172978163) is (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc(Br)c1C.
What is the InChIKey of (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is CTCUMKDOMVEWSG-AWQFTUOYSA-N. The full InChI is InChI=1S/C11H9BrF3N5/c1-5-7(12)2-6(11(13,14)15)3-8(5)19-20-9(4-16)10(17)18/h2-3,19H,1H3,(H3,17,18)/b20-9+.
What are the key properties of (1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 348.13 g/mol, XLogP of 3.00, 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-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).