N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate

C11H14Cl3NO3 — CID 131860957

IUPACN-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate
SMILESCC(C)NC(=O)COc1c(Cl)cc(Cl)cc1Cl.O
InChIInChI=1S/C11H12Cl3NO2.H2O/c1-6(2)15-10(16)5-17-11-8(13)3-7(12)4-9(11)14;/h3-4,6H,5H2,1-2H3,(H,15,16);1H2
InChIKeyJNGABPNWOQJGPG-UHFFFAOYSA-N
MW314.60 g/mol
LogP2.73
Rot. Bonds4

About N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate

N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate (PubChem CID 131860957) has the molecular formula C11H14Cl3NO3 and a molecular weight of 314.60 g/mol. Its IUPAC name is N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate.

Molecular Properties

Compound NameN-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate
PubChem CID131860957
Molecular FormulaC11H14Cl3NO3
Molecular Weight314.60 g/mol
Exact Mass313.00
IUPAC NameN-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate
SMILESCC(C)NC(=O)COc1c(Cl)cc(Cl)cc1Cl.O
InChIInChI=1S/C11H12Cl3NO2.H2O/c1-6(2)15-10(16)5-17-11-8(13)3-7(12)4-9(11)14;/h3-4,6H,5H2,1-2H3,(H,15,16);1H2
InChIKeyJNGABPNWOQJGPG-UHFFFAOYSA-N
XLogP2.73
TPSA69.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 43516130
2-[2-(2-aminobutyl)-4,6-dichlorophenoxy]-N-propan-2-ylacetamide
CID 60907916
2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43515791
2-(3,5-dichlorophenoxy)-N-propan-2-ylacetamide
CID 84603835
2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid
CID 54145321
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-propan-2-ylacetamide
CID 104666110
2-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N-pentan-3-ylacetamide
CID 61486830
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-[2-chloro-6-(methylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 112608605
2-(2-bromo-4,6-dichlorophenoxy)-N-(1-phenylethyl)acetamide
CID 17095318

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate?
The IUPAC name of N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate (CID 131860957) is N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate.
What is the SMILES notation for N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate?
The canonical SMILES for N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate is CC(C)NC(=O)COc1c(Cl)cc(Cl)cc1Cl.O.
What is the InChIKey of N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate?
The InChIKey is JNGABPNWOQJGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO2.H2O/c1-6(2)15-10(16)5-17-11-8(13)3-7(12)4-9(11)14;/h3-4,6H,5H2,1-2H3,(H,15,16);1H2.
What are the key properties of N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate?
N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate has a molecular weight of 314.60 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate is sourced from PubChem (CID 131860957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).