1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone

C12H12Cl3NO2 — CID 977971

IUPAC1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C12H12Cl3NO2/c13-8-5-10(15)11(6-9(8)14)18-7-12(17)16-3-1-2-4-16/h5-6H,1-4,7H2
InChIKeyUGYKGEDSRUCPII-UHFFFAOYSA-N
MW308.59 g/mol
LogP3.65
Rot. Bonds3

About 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone

1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 977971) has the molecular formula C12H12Cl3NO2 and a molecular weight of 308.59 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID977971
Molecular FormulaC12H12Cl3NO2
Molecular Weight308.59 g/mol
Exact Mass306.99
IUPAC Name1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C12H12Cl3NO2/c13-8-5-10(15)11(6-9(8)14)18-7-12(17)16-3-1-2-4-16/h5-6H,1-4,7H2
InChIKeyUGYKGEDSRUCPII-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 107224280
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119492518
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
N-methyl-2-[4-[2-(2,4,5-trichlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 78801280
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119398073
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119647507
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119624635

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone (CID 977971) is 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is UGYKGEDSRUCPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO2/c13-8-5-10(15)11(6-9(8)14)18-7-12(17)16-3-1-2-4-16/h5-6H,1-4,7H2.
What are the key properties of 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone?
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 308.59 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 977971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).