4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide

C12H13BrClF2NO — CID 113496332

IUPAC4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide
SMILESCCC(CCCl)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H13BrClF2NO/c1-2-8(3-4-14)17-12(18)11-9(15)5-7(13)6-10(11)16/h5-6,8H,2-4H2,1H3,(H,17,18)
InChIKeyDNCPCZZFKZMCJJ-UHFFFAOYSA-N
MW340.60 g/mol
LogP3.86
Rot. Bonds5

About 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide

4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide (PubChem CID 113496332) has the molecular formula C12H13BrClF2NO and a molecular weight of 340.60 g/mol. Its IUPAC name is 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide
PubChem CID113496332
Molecular FormulaC12H13BrClF2NO
Molecular Weight340.60 g/mol
Exact Mass338.98
IUPAC Name4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide
SMILESCCC(CCCl)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H13BrClF2NO/c1-2-8(3-4-14)17-12(18)11-9(15)5-7(13)6-10(11)16/h5-6,8H,2-4H2,1H3,(H,17,18)
InChIKeyDNCPCZZFKZMCJJ-UHFFFAOYSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 53.86
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

4-bromo-N-[2-(2-chloroethyl)pentyl]-2,6-difluorobenzamide
CID 106117750
N-(1-aminohexan-2-yl)-4-bromo-2,6-difluorobenzamide;hydrochloride
CID 119665762
4-bromo-N-(1-bromo-3-methoxypropan-2-yl)-2,6-difluorobenzamide
CID 114155269
4-bromo-N-(1-bromopropan-2-yl)-2,6-difluorobenzamide
CID 114310689
4-bromo-N-(5-bromopentan-2-yl)-2,6-difluorobenzamide
CID 113276091
4-bromo-2,6-difluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 75378516
4-bromo-2-fluoro-N-pentan-3-ylbenzamide
CID 24698331
4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
CID 115686786
4-bromo-N-(1-bromo-4,4-dimethylpentan-3-yl)-2,6-difluorobenzamide
CID 106356219
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 115687743
4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide
CID 114153064
4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide
CID 114389970

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide?
The IUPAC name of 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide (CID 113496332) is 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide.
What is the SMILES notation for 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide?
The canonical SMILES for 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide is CCC(CCCl)NC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide?
The InChIKey is DNCPCZZFKZMCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF2NO/c1-2-8(3-4-14)17-12(18)11-9(15)5-7(13)6-10(11)16/h5-6,8H,2-4H2,1H3,(H,17,18).
What are the key properties of 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide?
4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide has a molecular weight of 340.60 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 113496332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).