4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid

C13H14Cl2FNO3 — CID 65067624

IUPAC4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCOC(C(=O)O)C1
InChIInChI=1S/C13H14Cl2FNO3/c1-7(8-4-11(16)10(15)5-9(8)14)17-2-3-20-12(6-17)13(18)19/h4-5,7,12H,2-3,6H2,1H3,(H,18,19)
InChIKeyHILJYKWTRNKSSJ-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.98
Rot. Bonds3

About 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid

4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid (PubChem CID 65067624) has the molecular formula C13H14Cl2FNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid
PubChem CID65067624
Molecular FormulaC13H14Cl2FNO3
Molecular Weight322.16 g/mol
Exact Mass321.03
IUPAC Name4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCOC(C(=O)O)C1
InChIInChI=1S/C13H14Cl2FNO3/c1-7(8-4-11(16)10(15)5-9(8)14)17-2-3-20-12(6-17)13(18)19/h4-5,7,12H,2-3,6H2,1H3,(H,18,19)
InChIKeyHILJYKWTRNKSSJ-UHFFFAOYSA-N
XLogP2.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid (CID 65067624) is 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid is CC(c1cc(F)c(Cl)cc1Cl)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid?
The InChIKey is HILJYKWTRNKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO3/c1-7(8-4-11(16)10(15)5-9(8)14)17-2-3-20-12(6-17)13(18)19/h4-5,7,12H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid?
4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 65067624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).