4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide

C15H21BrClNO — CID 81307457

IUPAC4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H21BrClNO/c1-14(2,3)9-15(4,5)18-13(19)10-6-7-11(16)12(17)8-10/h6-8H,9H2,1-5H3,(H,18,19)
InChIKeyIGELZRSEJKUFMA-UHFFFAOYSA-N
MW346.70 g/mol
LogP5.05
Rot. Bonds3

About 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide

4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 81307457) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID81307457
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H21BrClNO/c1-14(2,3)9-15(4,5)18-13(19)10-6-7-11(16)12(17)8-10/h6-8H,9H2,1-5H3,(H,18,19)
InChIKeyIGELZRSEJKUFMA-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 103944746
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658
4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
CID 80998085
4-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 974128
2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 107026909
4-hydroxy-3-methyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 103955509
methyl 2-[(4-bromo-3-chlorobenzoyl)amino]acetate
CID 80954153
4-amino-3-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 62682424
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 55538385
5-bromo-4-chloro-2-(methoxymethoxy)-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 139391047
N-(2,4,4-trimethylpentan-2-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614845
3-bromo-N-(1-bromo-3-methylpentan-3-yl)-4-chlorobenzamide
CID 106169560

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide (CID 81307457) is 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide is CC(C)(C)CC(C)(C)NC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is IGELZRSEJKUFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-14(2,3)9-15(4,5)18-13(19)10-6-7-11(16)12(17)8-10/h6-8H,9H2,1-5H3,(H,18,19).
What are the key properties of 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide?
4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 346.70 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 81307457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).