3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid

C11H11ClFNO3 — CID 115163441

IUPAC3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid
SMILESCc1cc(Cl)c(CNC(=O)CC(=O)O)cc1F
InChIInChI=1S/C11H11ClFNO3/c1-6-2-8(12)7(3-9(6)13)5-14-10(15)4-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyFECODPZOHYJKLM-UHFFFAOYSA-N
MW259.66 g/mol
LogP1.88
Rot. Bonds4

About 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid

3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid (PubChem CID 115163441) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid
PubChem CID115163441
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid
SMILESCc1cc(Cl)c(CNC(=O)CC(=O)O)cc1F
InChIInChI=1S/C11H11ClFNO3/c1-6-2-8(12)7(3-9(6)13)5-14-10(15)4-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyFECODPZOHYJKLM-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
CID 115193690
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190282
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-hydroxypropanamide
CID 115140743
2-amino-N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115179929
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
[(2-chloro-5-fluoro-4-methylphenyl)methylamino]methanol
CID 115229083
(2-chloro-5-fluoro-4-methylphenyl)methylhydrazine
CID 116932376
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol
CID 115122159
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid (CID 115163441) is 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid is Cc1cc(Cl)c(CNC(=O)CC(=O)O)cc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is FECODPZOHYJKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-6-2-8(12)7(3-9(6)13)5-14-10(15)4-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid?
3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 259.66 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).