2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid

C11H9ClF3NO4 — CID 142764850

IUPAC2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid
SMILESO=C(O)CN(C(=O)CCl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9ClF3NO4/c12-5-9(17)16(6-10(18)19)7-1-3-8(4-2-7)20-11(13,14)15/h1-4H,5-6H2,(H,18,19)
InChIKeyWADDZRLNYALEGA-UHFFFAOYSA-N
MW311.64 g/mol
LogP2.24
Rot. Bonds5

About 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid

2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid (PubChem CID 142764850) has the molecular formula C11H9ClF3NO4 and a molecular weight of 311.64 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid
PubChem CID142764850
Molecular FormulaC11H9ClF3NO4
Molecular Weight311.64 g/mol
Exact Mass311.02
IUPAC Name2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid
SMILESO=C(O)CN(C(=O)CCl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9ClF3NO4/c12-5-9(17)16(6-10(18)19)7-1-3-8(4-2-7)20-11(13,14)15/h1-4H,5-6H2,(H,18,19)
InChIKeyWADDZRLNYALEGA-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid (CID 142764850) is 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid is O=C(O)CN(C(=O)CCl)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid?
The InChIKey is WADDZRLNYALEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO4/c12-5-9(17)16(6-10(18)19)7-1-3-8(4-2-7)20-11(13,14)15/h1-4H,5-6H2,(H,18,19).
What are the key properties of 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid?
2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid has a molecular weight of 311.64 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid is sourced from PubChem (CID 142764850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).