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

C13H16Br2FNO — CID 107956765

IUPAC3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
SMILESCCC(CCBr)CNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16Br2FNO/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)
InChIKeyKIQDAHXKZQNODS-UHFFFAOYSA-N
MW381.08 g/mol
LogP4.13
Rot. Bonds6

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

3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide (PubChem CID 107956765) has the molecular formula C13H16Br2FNO and a molecular weight of 381.08 g/mol. Its IUPAC name is 3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
PubChem CID107956765
Molecular FormulaC13H16Br2FNO
Molecular Weight381.08 g/mol
Exact Mass378.96
IUPAC Name3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
SMILESCCC(CCBr)CNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16Br2FNO/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)
InChIKeyKIQDAHXKZQNODS-UHFFFAOYSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.08
LogP ≤ 54.13
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

N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
CID 82878753
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
CID 107994072
N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 114317772
N-(2-aminopropyl)-3-bromo-4-fluorobenzamide
CID 107956111
3-bromo-N-(2-bromo-3-ethylpentyl)-4-fluorobenzamide
CID 106288362
N-(4-bromo-2-ethylbutyl)-4-hydroxybenzamide
CID 114317617
N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
CID 114317601
3-bromo-N-(2-bromo-3-methylbutyl)-4-fluorobenzamide
CID 107956828
N-(4-bromo-2-ethylbutyl)-3-(trifluoromethyl)benzamide
CID 114317719
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 99849695
N-(4-bromo-2-ethylbutyl)-2-fluoro-4-methylbenzamide
CID 113276417

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide?
The IUPAC name of 3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide (CID 107956765) is 3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide is CCC(CCBr)CNC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide?
The InChIKey is KIQDAHXKZQNODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2FNO/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-fluorobenzamide?
3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide has a molecular weight of 381.08 g/mol, XLogP of 4.13, 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-fluorobenzamide is sourced from PubChem (CID 107956765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).