4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

C16H13BrF3N3O3 — CID 26181661

IUPAC4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrF3N3O3/c1-22(2)13-6-4-10(16(18,19)20)8-12(13)21-15(24)9-3-5-11(17)14(7-9)23(25)26/h3-8H,1-2H3,(H,21,24)
InChIKeyPWTJCWIJTUGXNE-UHFFFAOYSA-N
MW432.20 g/mol
LogP4.69
Rot. Bonds4

About 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 26181661) has the molecular formula C16H13BrF3N3O3 and a molecular weight of 432.20 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID26181661
Molecular FormulaC16H13BrF3N3O3
Molecular Weight432.20 g/mol
Exact Mass431.01
IUPAC Name4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrF3N3O3/c1-22(2)13-6-4-10(16(18,19)20)8-12(13)21-15(24)9-3-5-11(17)14(7-9)23(25)26/h3-8H,1-2H3,(H,21,24)
InChIKeyPWTJCWIJTUGXNE-UHFFFAOYSA-N
XLogP4.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.20
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 16959400
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 51152139
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 71881491
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 134000118
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-(2-methylpropanoylamino)benzamide
CID 39095106
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 34547747
4-bromo-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 8865660
5-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 112766862
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
CID 78786564
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 78778889

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 26181661) is 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is PWTJCWIJTUGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3O3/c1-22(2)13-6-4-10(16(18,19)20)8-12(13)21-15(24)9-3-5-11(17)14(7-9)23(25)26/h3-8H,1-2H3,(H,21,24).
What are the key properties of 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 432.20 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 26181661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).