(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide

C16H11BrFN5O — CID 172979438

IUPAC(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11BrFN5O/c17-10-3-6-13(22-23-14(8-19)16(20)21)12(7-10)15(24)9-1-4-11(18)5-2-9/h1-7,22H,(H3,20,21)/b23-14+
InChIKeyJDOKQZZRJDNPTI-OEAKJJBVSA-N
MW388.20 g/mol
LogP3.05
Rot. Bonds5

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

(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979438) has the molecular formula C16H11BrFN5O and a molecular weight of 388.20 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172979438
Molecular FormulaC16H11BrFN5O
Molecular Weight388.20 g/mol
Exact Mass387.01
IUPAC Name(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11BrFN5O/c17-10-3-6-13(22-23-14(8-19)16(20)21)12(7-10)15(24)9-1-4-11(18)5-2-9/h1-7,22H,(H3,20,21)/b23-14+
InChIKeyJDOKQZZRJDNPTI-OEAKJJBVSA-N
XLogP3.05
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835
(1Z)-2-amino-N-[4-fluoro-2-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931626
(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977475
(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931772
(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
CID 172977487
(1Z)-2-amino-N-(3-bromo-2-chloro-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979744
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
(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-(4-benzoyl-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172980011

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide (CID 172979438) is (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C(=O)c1ccc(F)cc1.
What is the InChIKey of (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is JDOKQZZRJDNPTI-OEAKJJBVSA-N. The full InChI is InChI=1S/C16H11BrFN5O/c17-10-3-6-13(22-23-14(8-19)16(20)21)12(7-10)15(24)9-1-4-11(18)5-2-9/h1-7,22H,(H3,20,21)/b23-14+.
What are the key properties of (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 388.20 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).