N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide

C13H16BrClFNO — CID 82878753

IUPACN-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
SMILESCCC(CCBr)CNC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16BrClFNO/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)
InChIKeyZAIKUSHQWWYEAP-UHFFFAOYSA-N
MW336.63 g/mol
LogP4.02
Rot. Bonds6

About N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide

N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide (PubChem CID 82878753) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
PubChem CID82878753
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC NameN-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
SMILESCCC(CCBr)CNC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16BrClFNO/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)
InChIKeyZAIKUSHQWWYEAP-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 54.02
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
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
CID 107994072
N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 114317772
6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid
CID 82873187
N-(4-bromo-2-ethylbutyl)-4-hydroxybenzamide
CID 114317617
N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
CID 114317601
4-bromo-3-chloro-N-(2-ethylhexyl)benzamide
CID 81307789
4-chloro-N-(4-chloro-2-ethylbutyl)benzamide
CID 114306518
N-(4-bromo-2-ethylbutyl)-3-(trifluoromethyl)benzamide
CID 114317719
N-(4-bromo-2-ethylbutyl)-1-methyl-2-oxopyridine-4-carboxamide
CID 114039929
N-(4-bromo-2-ethylbutyl)-2-fluoro-4-methylbenzamide
CID 113276417
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide (CID 82878753) is N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide is CCC(CCBr)CNC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide?
The InChIKey is ZAIKUSHQWWYEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/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 N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide?
N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide has a molecular weight of 336.63 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 82878753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).