2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid

C13H16Cl2FNO3 — CID 65066964

IUPAC2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO3/c1-8(17(3-4-20-2)7-13(18)19)9-5-12(16)11(15)6-10(9)14/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyGNJFXICIEIQKCY-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.23
Rot. Bonds7

About 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid

2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 65066964) has the molecular formula C13H16Cl2FNO3 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
PubChem CID65066964
Molecular FormulaC13H16Cl2FNO3
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO3/c1-8(17(3-4-20-2)7-13(18)19)9-5-12(16)11(15)6-10(9)14/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyGNJFXICIEIQKCY-UHFFFAOYSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.23
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 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid (CID 65066964) is 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is GNJFXICIEIQKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO3/c1-8(17(3-4-20-2)7-13(18)19)9-5-12(16)11(15)6-10(9)14/h5-6,8H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid?
2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 324.18 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 65066964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).