4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide

C16H14BrCl3N2O — CID 3090269

IUPAC4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
SMILESCc1ccc(NC(NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H14BrCl3N2O/c1-10-2-8-13(9-3-10)21-15(16(18,19)20)22-14(23)11-4-6-12(17)7-5-11/h2-9,15,21H,1H3,(H,22,23)
InChIKeyMYEIOJUTKUYFDY-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.30
Rot. Bonds4

About 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide

4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide (PubChem CID 3090269) has the molecular formula C16H14BrCl3N2O and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
PubChem CID3090269
Molecular FormulaC16H14BrCl3N2O
Molecular Weight436.56 g/mol
Exact Mass433.94
IUPAC Name4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
SMILESCc1ccc(NC(NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H14BrCl3N2O/c1-10-2-8-13(9-3-10)21-15(16(18,19)20)22-14(23)11-4-6-12(17)7-5-11/h2-9,15,21H,1H3,(H,22,23)
InChIKeyMYEIOJUTKUYFDY-UHFFFAOYSA-N
XLogP5.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 27340129
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide
CID 58149556
methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate
CID 901830
4-methyl-N-[(1R)-2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 1379540
4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide
CID 1159887
4-methyl-N-[(1R)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
CID 30467509
4-methyl-N-[2,2,2-trichloro-1-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 2843465
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 1106942
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide (CID 3090269) is 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide is Cc1ccc(NC(NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide?
The InChIKey is MYEIOJUTKUYFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl3N2O/c1-10-2-8-13(9-3-10)21-15(16(18,19)20)22-14(23)11-4-6-12(17)7-5-11/h2-9,15,21H,1H3,(H,22,23).
What are the key properties of 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide?
4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide has a molecular weight of 436.56 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide is sourced from PubChem (CID 3090269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).