4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid

C14H17BrClNO6 — CID 2923989

IUPAC4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid
SMILESClc1cc(Br)ccc1OCCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C12H15BrClNO2.C2H2O4/c13-10-1-2-12(11(14)9-10)17-8-5-15-3-6-16-7-4-15;3-1(4)2(5)6/h1-2,9H,3-8H2;(H,3,4)(H,5,6)
InChIKeyKFFFAMDLGRIFET-UHFFFAOYSA-N
MW410.65 g/mol
LogP1.97
Rot. Bonds4

About 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid

4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid (PubChem CID 2923989) has the molecular formula C14H17BrClNO6 and a molecular weight of 410.65 g/mol. Its IUPAC name is 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid
PubChem CID2923989
Molecular FormulaC14H17BrClNO6
Molecular Weight410.65 g/mol
Exact Mass408.99
IUPAC Name4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid
SMILESClc1cc(Br)ccc1OCCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C12H15BrClNO2.C2H2O4/c13-10-1-2-12(11(14)9-10)17-8-5-15-3-6-16-7-4-15;3-1(4)2(5)6/h1-2,9H,3-8H2;(H,3,4)(H,5,6)
InChIKeyKFFFAMDLGRIFET-UHFFFAOYSA-N
XLogP1.97
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid (CID 2923989) is 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid is Clc1cc(Br)ccc1OCCN1CCOCC1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid?
The InChIKey is KFFFAMDLGRIFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2.C2H2O4/c13-10-1-2-12(11(14)9-10)17-8-5-15-3-6-16-7-4-15;3-1(4)2(5)6/h1-2,9H,3-8H2;(H,3,4)(H,5,6).
What are the key properties of 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid?
4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid has a molecular weight of 410.65 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2-chlorophenoxy)ethyl]morpholine;oxalic acid is sourced from PubChem (CID 2923989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).