2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid

C12H12ClF2NO4 — CID 82782990

IUPAC2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2NO4/c1-20-3-2-16(6-11(17)18)12(19)7-4-10(15)8(13)5-9(7)14/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyKMVSHGHGLJXNDE-UHFFFAOYSA-N
MW307.68 g/mol
LogP1.79
Rot. Bonds6

About 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid

2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid (PubChem CID 82782990) has the molecular formula C12H12ClF2NO4 and a molecular weight of 307.68 g/mol. Its IUPAC name is 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
PubChem CID82782990
Molecular FormulaC12H12ClF2NO4
Molecular Weight307.68 g/mol
Exact Mass307.04
IUPAC Name2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2NO4/c1-20-3-2-16(6-11(17)18)12(19)7-4-10(15)8(13)5-9(7)14/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyKMVSHGHGLJXNDE-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 51.79
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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Related Compounds

4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 82772600
2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 82782290
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189
2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119347987
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 107576404
2-[2-methoxyethyl-(4-methyl-1H-pyrrole-3-carbonyl)amino]acetic acid
CID 119189517
5-amino-2,4-difluoro-N,N-bis(2-methoxyethyl)benzamide
CID 61095461
5-chloro-2-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 61074145
2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 120516157
2-[(4-fluoro-3-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 81283722
2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 107949094
4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 82771632

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid (CID 82782990) is 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The InChIKey is KMVSHGHGLJXNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO4/c1-20-3-2-16(6-11(17)18)12(19)7-4-10(15)8(13)5-9(7)14/h4-5H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid?
2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid has a molecular weight of 307.68 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 82782990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).