2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid

C12H13Cl2FN2O4 — CID 107576404

IUPAC2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H13Cl2FN2O4/c1-21-3-2-17(6-10(18)19)12(20)16-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyTXJDTBMSTXMPJC-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.70
Rot. Bonds6

About 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid

2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 107576404) has the molecular formula C12H13Cl2FN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
PubChem CID107576404
Molecular FormulaC12H13Cl2FN2O4
Molecular Weight339.15 g/mol
Exact Mass338.02
IUPAC Name2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H13Cl2FN2O4/c1-21-3-2-17(6-10(18)19)12(20)16-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyTXJDTBMSTXMPJC-UHFFFAOYSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid (CID 107576404) is 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is TXJDTBMSTXMPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN2O4/c1-21-3-2-17(6-10(18)19)12(20)16-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid?
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 339.15 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 107576404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).