3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide

C13H16Br2ClNO — CID 107994072

IUPAC3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
SMILESCCC(CCBr)CNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H16Br2ClNO/c1-2-9(5-6-14)8-17-13(18)10-3-4-12(16)11(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyUSNAGXSPHNETLT-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.64
Rot. Bonds6

About 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide

3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide (PubChem CID 107994072) has the molecular formula C13H16Br2ClNO and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
PubChem CID107994072
Molecular FormulaC13H16Br2ClNO
Molecular Weight397.54 g/mol
Exact Mass394.93
IUPAC Name3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
SMILESCCC(CCBr)CNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H16Br2ClNO/c1-2-9(5-6-14)8-17-13(18)10-3-4-12(16)11(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyUSNAGXSPHNETLT-UHFFFAOYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 107956765
N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
CID 82878753
6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107997918
3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide
CID 107994222
4-bromo-3-chloro-N-(2-ethylhexyl)benzamide
CID 81307789
N-(4-bromo-2-ethylbutyl)-4-hydroxybenzamide
CID 114317617
N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
CID 114317601
N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 114317772
3-bromo-4-chloro-N-[2-(dimethylamino)-3-ethylpentyl]benzamide
CID 107999470
N-(4-bromo-2-ethylbutyl)-1-methyl-2-oxopyridine-4-carboxamide
CID 114039929
3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107997968
5-bromo-N-(4-bromo-2-ethylbutyl)thiophene-3-carboxamide
CID 107966179

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide?
The IUPAC name of 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide (CID 107994072) is 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide.
What is the SMILES notation for 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide?
The canonical SMILES for 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide is CCC(CCBr)CNC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide?
The InChIKey is USNAGXSPHNETLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClNO/c1-2-9(5-6-14)8-17-13(18)10-3-4-12(16)11(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide?
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide has a molecular weight of 397.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide is sourced from PubChem (CID 107994072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).