1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate

C13H15Cl3O3 — CID 13049014

IUPAC1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate
SMILESCc1cccc(C)c1OCC(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3O3/c1-8-5-4-6-9(2)11(8)18-7-10(3)19-12(17)13(14,15)16/h4-6,10H,7H2,1-3H3
InChIKeyWLAXWUTWXLCXNM-UHFFFAOYSA-N
MW325.62 g/mol
LogP3.98
Rot. Bonds4

About 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate

1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate (PubChem CID 13049014) has the molecular formula C13H15Cl3O3 and a molecular weight of 325.62 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate
PubChem CID13049014
Molecular FormulaC13H15Cl3O3
Molecular Weight325.62 g/mol
Exact Mass324.01
IUPAC Name1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate
SMILESCc1cccc(C)c1OCC(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3O3/c1-8-5-4-6-9(2)11(8)18-7-10(3)19-12(17)13(14,15)16/h4-6,10H,7H2,1-3H3
InChIKeyWLAXWUTWXLCXNM-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.62
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-isocyanopropoxy)-1,3-dimethylbenzene
CID 71319489
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
1-(2-chloro-6-methylphenoxy)propan-2-ylcarbamic acid
CID 54136497
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid
CID 112508828
1-benzyl-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3391401
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 164614215
[2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid
CID 171380777
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
2-methylpropyl 3-methyl-2-(2-methylpropoxy)benzoate
CID 141402360
2-(2-isocyanatopropoxy)-1,3-dimethylbenzene
CID 86004687
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate?
The IUPAC name of 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate (CID 13049014) is 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate?
The canonical SMILES for 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate is Cc1cccc(C)c1OCC(C)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate?
The InChIKey is WLAXWUTWXLCXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3O3/c1-8-5-4-6-9(2)11(8)18-7-10(3)19-12(17)13(14,15)16/h4-6,10H,7H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate?
1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate has a molecular weight of 325.62 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 13049014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).