4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide

C16H13BrF3N3 — CID 139033804

IUPAC4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide
SMILESCc1ccc(/N=C(/N=C(\N)c2ccc(Br)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H13BrF3N3/c1-10-2-8-13(9-3-10)22-15(16(18,19)20)23-14(21)11-4-6-12(17)7-5-11/h2-9H,1H3,(H2,21,22,23)
InChIKeyJWNFYLSZEYKYAV-UHFFFAOYSA-N
MW384.20 g/mol
LogP4.76
Rot. Bonds2

About 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide

4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide (PubChem CID 139033804) has the molecular formula C16H13BrF3N3 and a molecular weight of 384.20 g/mol. Its IUPAC name is 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide
PubChem CID139033804
Molecular FormulaC16H13BrF3N3
Molecular Weight384.20 g/mol
Exact Mass383.02
IUPAC Name4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide
SMILESCc1ccc(/N=C(/N=C(\N)c2ccc(Br)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H13BrF3N3/c1-10-2-8-13(9-3-10)22-15(16(18,19)20)23-14(21)11-4-6-12(17)7-5-11/h2-9H,1H3,(H2,21,22,23)
InChIKeyJWNFYLSZEYKYAV-UHFFFAOYSA-N
XLogP4.76
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide (CID 139033804) is 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide is Cc1ccc(/N=C(/N=C(\N)c2ccc(Br)cc2)C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide?
The InChIKey is JWNFYLSZEYKYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3/c1-10-2-8-13(9-3-10)22-15(16(18,19)20)23-14(21)11-4-6-12(17)7-5-11/h2-9H,1H3,(H2,21,22,23).
What are the key properties of 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide?
4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide has a molecular weight of 384.20 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[N-(4-methylphenyl)-C-(trifluoromethyl)carbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 139033804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).