N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide

C14H18Cl3NO3 — CID 103772604

IUPACN-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(C)(CCO)CNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl3NO3/c1-14(2,3-4-19)8-18-13(20)7-21-12-6-10(16)9(15)5-11(12)17/h5-6,19H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyAKKWLOCDIFCPAD-UHFFFAOYSA-N
MW354.66 g/mol
LogP3.55
Rot. Bonds7

About N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 103772604) has the molecular formula C14H18Cl3NO3 and a molecular weight of 354.66 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID103772604
Molecular FormulaC14H18Cl3NO3
Molecular Weight354.66 g/mol
Exact Mass353.04
IUPAC NameN-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(C)(CCO)CNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl3NO3/c1-14(2,3-4-19)8-18-13(20)7-21-12-6-10(16)9(15)5-11(12)17/h5-6,19H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyAKKWLOCDIFCPAD-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dibromophenoxy)-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103825366
N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2454817
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
N-(2,3-dihydroxypropyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 66176024
N-[(2R)-2-(ethylamino)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120653226
N-(1-amino-2-methylpropan-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 119524297
(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 54991090
N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 115627905
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784
2-(4-chlorophenoxy)-N-(5-hydroxy-2,2-dimethylpentyl)acetamide
CID 103899485
N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4604451
[2-(tert-butylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785732

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 103772604) is N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide is CC(C)(CCO)CNC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is AKKWLOCDIFCPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO3/c1-14(2,3-4-19)8-18-13(20)7-21-12-6-10(16)9(15)5-11(12)17/h5-6,19H,3-4,7-8H2,1-2H3,(H,18,20).
What are the key properties of N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 354.66 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 103772604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).