N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide

C13H17BrClNO — CID 106143855

IUPACN-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide
SMILESCC(C)(CCBr)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17BrClNO/c1-13(2,6-7-14)9-16-12(17)10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyKFKZRLJYYSHYDY-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.88
Rot. Bonds5

About N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide

N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide (PubChem CID 106143855) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide
PubChem CID106143855
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide
SMILESCC(C)(CCBr)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17BrClNO/c1-13(2,6-7-14)9-16-12(17)10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyKFKZRLJYYSHYDY-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.88
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-2,2-dimethylbutyl)-2-(3-chlorophenyl)acetamide
CID 106143575
N-[2-(bromomethyl)-2-ethylbutyl]-3-chlorobenzamide
CID 106254903
N-(4-bromo-2,2-dimethylbutyl)-4-chloro-3-methylbenzamide
CID 114149501
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388
3-chloro-N-[2-(4-chlorophenyl)-2-hydroxypropyl]benzamide
CID 110291527
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
CID 114149394
3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide
CID 71787281
3-bromo-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772540
N-[2-(3-chlorophenyl)-2-methylpropyl]-3-methylbenzamide
CID 110441462
3-bromo-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 113434323
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
N-(3-amino-2,2-difluoropropyl)-3-chlorobenzamide
CID 114383601

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide (CID 106143855) is N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide is CC(C)(CCBr)CNC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide?
The InChIKey is KFKZRLJYYSHYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-13(2,6-7-14)9-16-12(17)10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide?
N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide is sourced from PubChem (CID 106143855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).