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

C11H11Cl2FN2O3 — CID 107576369

IUPAC2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H11Cl2FN2O3/c1-2-16(5-9(17)18)11(19)15-6-3-7(12)10(14)8(13)4-6/h3-4H,2,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyTWSWQLRGCQSEBT-UHFFFAOYSA-N
MW309.12 g/mol
LogP3.07
Rot. Bonds4

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

2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid (PubChem CID 107576369) has the molecular formula C11H11Cl2FN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid
PubChem CID107576369
Molecular FormulaC11H11Cl2FN2O3
Molecular Weight309.12 g/mol
Exact Mass308.01
IUPAC Name2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H11Cl2FN2O3/c1-2-16(5-9(17)18)11(19)15-6-3-7(12)10(14)8(13)4-6/h3-4H,2,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyTWSWQLRGCQSEBT-UHFFFAOYSA-N
XLogP3.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 107576404
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
2-[ethyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]acetic acid
CID 62809193
3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
CID 61194987
3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62814269
2-[[4-(diethylamino)phenyl]carbamoyl-ethylamino]acetic acid
CID 63180254
2-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]acetic acid
CID 61183574
2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107368719
2-[(3-chloro-2-fluorobenzoyl)-ethylamino]acetic acid
CID 81267588
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393
2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
CID 61192108
1-(2-amino-2-hydroxyiminoethyl)-3-(3,4-dichlorophenyl)-1-ethylurea
CID 76929020

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid?
The IUPAC name of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid (CID 107576369) is 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid?
The InChIKey is TWSWQLRGCQSEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FN2O3/c1-2-16(5-9(17)18)11(19)15-6-3-7(12)10(14)8(13)4-6/h3-4H,2,5H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid?
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid has a molecular weight of 309.12 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid is sourced from PubChem (CID 107576369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).