1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C14H16Cl3NO3 — CID 115966082

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESCC(O)C1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C14H16Cl3NO3/c1-8(19)9-2-3-18(6-9)14(20)7-21-13-5-11(16)10(15)4-12(13)17/h4-5,8-9,19H,2-3,6-7H2,1H3
InChIKeyKSFJIVSNFRBJLX-UHFFFAOYSA-N
MW352.65 g/mol
LogP3.25
Rot. Bonds4

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 115966082) has the molecular formula C14H16Cl3NO3 and a molecular weight of 352.65 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID115966082
Molecular FormulaC14H16Cl3NO3
Molecular Weight352.65 g/mol
Exact Mass351.02
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESCC(O)C1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C14H16Cl3NO3/c1-8(19)9-2-3-18(6-9)14(20)7-21-13-5-11(16)10(15)4-12(13)17/h4-5,8-9,19H,2-3,6-7H2,1H3
InChIKeyKSFJIVSNFRBJLX-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966187
2-(2-ethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023413
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 107224280
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119647507
1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119492518
1-(2-ethylmorpholin-4-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 55571550
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119398073
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203
4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
CID 110023487

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 115966082) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is CC(O)C1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is KSFJIVSNFRBJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO3/c1-8(19)9-2-3-18(6-9)14(20)7-21-13-5-11(16)10(15)4-12(13)17/h4-5,8-9,19H,2-3,6-7H2,1H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 352.65 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 115966082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).