N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide

C14H15BrCl3NO3 — CID 19429760

IUPACN-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide
SMILESCCC(C)(NC(=O)COc1c(Cl)cc(Cl)cc1Cl)C(=O)CBr
InChIInChI=1S/C14H15BrCl3NO3/c1-3-14(2,11(20)6-15)19-12(21)7-22-13-9(17)4-8(16)5-10(13)18/h4-5H,3,6-7H2,1-2H3,(H,19,21)
InChIKeyFCYFSMLILRRUQJ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.27
Rot. Bonds7

About N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide

N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide (PubChem CID 19429760) has the molecular formula C14H15BrCl3NO3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide
PubChem CID19429760
Molecular FormulaC14H15BrCl3NO3
Molecular Weight431.54 g/mol
Exact Mass428.93
IUPAC NameN-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide
SMILESCCC(C)(NC(=O)COc1c(Cl)cc(Cl)cc1Cl)C(=O)CBr
InChIInChI=1S/C14H15BrCl3NO3/c1-3-14(2,11(20)6-15)19-12(21)7-22-13-9(17)4-8(16)5-10(13)18/h4-5H,3,6-7H2,1-2H3,(H,19,21)
InChIKeyFCYFSMLILRRUQJ-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2,6-dichlorophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 61486362
N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate
CID 131860957
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
2-[2,4-dichloro-6-(hydroxymethyl)phenoxy]-N-ethylacetamide
CID 43516177
methyl N-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamate
CID 17096542
ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701642
2-(2,4-dichlorophenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)acetamide
CID 64555809
N-(4-methoxyphenyl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 7275209
N-(5-methyl-1,2-oxazol-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 7894277
2-(2,4-dichloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 1121099
N-[4-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]phenyl]butanamide
CID 17202569
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide?
The IUPAC name of N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide (CID 19429760) is N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide?
The canonical SMILES for N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide is CCC(C)(NC(=O)COc1c(Cl)cc(Cl)cc1Cl)C(=O)CBr.
What is the InChIKey of N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide?
The InChIKey is FCYFSMLILRRUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl3NO3/c1-3-14(2,11(20)6-15)19-12(21)7-22-13-9(17)4-8(16)5-10(13)18/h4-5H,3,6-7H2,1-2H3,(H,19,21).
What are the key properties of N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide?
N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide has a molecular weight of 431.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methyl-2-oxopentan-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide is sourced from PubChem (CID 19429760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).