1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C13H14Cl3NO4 — CID 81196889

IUPAC1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCOC(CO)C1
InChIInChI=1S/C13H14Cl3NO4/c14-9-3-11(16)12(4-10(9)15)21-7-13(19)17-1-2-20-8(5-17)6-18/h3-4,8,18H,1-2,5-7H2
InChIKeyQRFWDXLKKUFGJY-UHFFFAOYSA-N
MW354.62 g/mol
LogP2.25
Rot. Bonds4

About 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 81196889) has the molecular formula C13H14Cl3NO4 and a molecular weight of 354.62 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID81196889
Molecular FormulaC13H14Cl3NO4
Molecular Weight354.62 g/mol
Exact Mass353.00
IUPAC Name1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCOC(CO)C1
InChIInChI=1S/C13H14Cl3NO4/c14-9-3-11(16)12(4-10(9)15)21-7-13(19)17-1-2-20-8(5-17)6-18/h3-4,8,18H,1-2,5-7H2
InChIKeyQRFWDXLKKUFGJY-UHFFFAOYSA-N
XLogP2.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 81196889) is 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCOC(CO)C1.
What is the InChIKey of 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is QRFWDXLKKUFGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO4/c14-9-3-11(16)12(4-10(9)15)21-7-13(19)17-1-2-20-8(5-17)6-18/h3-4,8,18H,1-2,5-7H2.
What are the key properties of 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 354.62 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 81196889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).