3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide

C12H14Br2ClNO — CID 107994222

IUPAC3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14Br2ClNO/c1-2-9(5-6-13)16-12(17)8-3-4-11(15)10(14)7-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17)
InChIKeySSKKRXJDMBGKOR-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.40
Rot. Bonds5

About 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide

3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide (PubChem CID 107994222) has the molecular formula C12H14Br2ClNO and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide
PubChem CID107994222
Molecular FormulaC12H14Br2ClNO
Molecular Weight383.51 g/mol
Exact Mass380.91
IUPAC Name3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14Br2ClNO/c1-2-9(5-6-13)16-12(17)8-3-4-11(15)10(14)7-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17)
InChIKeySSKKRXJDMBGKOR-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.40
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-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107994226
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
CID 107994072
3-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103842962
N-(1-amino-4-methylpentan-2-yl)-3-bromo-4-chlorobenzamide
CID 114024777
3-bromo-4-chloro-N-(1-chloropropan-2-yl)benzamide
CID 107993829
3,4-dichloro-N-[3-[(3,4-dichlorobenzoyl)amino]pentyl]benzamide
CID 4842606
3-bromo-4-chloro-N-(5-chloropentan-2-yl)benzamide
CID 107993905
N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 113496391
3-bromo-4-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 113329868
3-chloro-N-hexan-3-yl-4-hydroxybenzamide
CID 62046987
3-bromo-4-chloro-N-[1-(dimethylamino)propan-2-yl]benzamide
CID 107999622
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide?
The IUPAC name of 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide (CID 107994222) is 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide?
The canonical SMILES for 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide is CCC(CCBr)NC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide?
The InChIKey is SSKKRXJDMBGKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNO/c1-2-9(5-6-13)16-12(17)8-3-4-11(15)10(14)7-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide?
3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide has a molecular weight of 383.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide is sourced from PubChem (CID 107994222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).