4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide

C17H16BrCl3N2O — CID 58149556

IUPAC4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide
SMILESCCC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H16BrCl3N2O/c1-2-17(20,21)16(22-14-9-7-13(19)8-10-14)23-15(24)11-3-5-12(18)6-4-11/h3-10,16,22H,2H2,1H3,(H,23,24)
InChIKeyUGOLICWQCXWNQK-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.85
Rot. Bonds6

About 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide

4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide (PubChem CID 58149556) has the molecular formula C17H16BrCl3N2O and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide
PubChem CID58149556
Molecular FormulaC17H16BrCl3N2O
Molecular Weight450.59 g/mol
Exact Mass447.95
IUPAC Name4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide
SMILESCCC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H16BrCl3N2O/c1-2-17(20,21)16(22-14-9-7-13(19)8-10-14)23-15(24)11-3-5-12(18)6-4-11/h3-10,16,22H,2H2,1H3,(H,23,24)
InChIKeyUGOLICWQCXWNQK-UHFFFAOYSA-N
XLogP5.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.85
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

4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 3090269
3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 27340129
4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide
CID 34306906
4-bromo-N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 34256272
4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide
CID 6548767
4-bromo-N-[2-(4-chlorophenyl)-2-methylpropyl]benzamide
CID 113090383
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
N-(1-bromopropan-2-yl)-4-chlorobenzamide
CID 114310647
4-chloro-N-propan-2-ylbenzamide
CID 24045
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 41039141

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide?
The IUPAC name of 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide (CID 58149556) is 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide?
The canonical SMILES for 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide is CCC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide?
The InChIKey is UGOLICWQCXWNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl3N2O/c1-2-17(20,21)16(22-14-9-7-13(19)8-10-14)23-15(24)11-3-5-12(18)6-4-11/h3-10,16,22H,2H2,1H3,(H,23,24).
What are the key properties of 4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide?
4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide has a molecular weight of 450.59 g/mol, XLogP of 5.85, 6 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-dichloro-1-(4-chloroanilino)butyl]benzamide is sourced from PubChem (CID 58149556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).