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

C13H15BrClF2NO — CID 114153064

IUPAC4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide
SMILESCCC(C)(CCCl)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H15BrClF2NO/c1-3-13(2,4-5-15)18-12(19)11-9(16)6-8(14)7-10(11)17/h6-7H,3-5H2,1-2H3,(H,18,19)
InChIKeyKUMMKUWGCWMRTO-UHFFFAOYSA-N
MW354.62 g/mol
LogP4.25
Rot. Bonds5

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

4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide (PubChem CID 114153064) has the molecular formula C13H15BrClF2NO and a molecular weight of 354.62 g/mol. Its IUPAC name is 4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide
PubChem CID114153064
Molecular FormulaC13H15BrClF2NO
Molecular Weight354.62 g/mol
Exact Mass353.00
IUPAC Name4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide
SMILESCCC(C)(CCCl)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H15BrClF2NO/c1-3-13(2,4-5-15)18-12(19)11-9(16)6-8(14)7-10(11)17/h6-7H,3-5H2,1-2H3,(H,18,19)
InChIKeyKUMMKUWGCWMRTO-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 54.25
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-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
CID 106168770
4-bromo-N-(1-bromo-2-methylpropan-2-yl)-2,6-difluorobenzamide
CID 114308125
N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide
CID 106168256
N-(1-chloro-3-methylpentan-3-yl)-3-fluoro-5-methylbenzamide
CID 106168756
4-bromo-N-(1-bromo-3-methylpentan-3-yl)-2-fluorobenzamide
CID 106169569
3,5-dibromo-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103946097
4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide
CID 113496332
N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide
CID 106168958
N-(1-chloro-3-methylpentan-3-yl)-1-methyl-2-oxopyridine-4-carboxamide
CID 106168152
4-bromo-N-(5-bromo-2,2-dimethylpentyl)-2,6-difluorobenzamide
CID 106145101
N-(1-chloro-3-methylpentan-3-yl)-2-(2-fluorophenyl)acetamide
CID 114153124
3-bromo-N-(1-bromo-3-methylpentan-3-yl)-5-chlorobenzamide
CID 106169473

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide?
The IUPAC name of 4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide (CID 114153064) is 4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide.
What is the SMILES notation for 4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide?
The canonical SMILES for 4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide is CCC(C)(CCCl)NC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide?
The InChIKey is KUMMKUWGCWMRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF2NO/c1-3-13(2,4-5-15)18-12(19)11-9(16)6-8(14)7-10(11)17/h6-7H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide?
4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide has a molecular weight of 354.62 g/mol, XLogP of 4.25, 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-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 114153064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).