[4-bromo-N-(trifluoromethyl)anilino] acetate

C9H7BrF3NO2 — CID 56944826

IUPAC[4-bromo-N-(trifluoromethyl)anilino] acetate
SMILESCC(=O)ON(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c1-6(15)16-14(9(11,12)13)8-4-2-7(10)3-5-8/h2-5H,1H3
InChIKeySLXIYUYYPLWGOU-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.25
Rot. Bonds2

About [4-bromo-N-(trifluoromethyl)anilino] acetate

[4-bromo-N-(trifluoromethyl)anilino] acetate (PubChem CID 56944826) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is [4-bromo-N-(trifluoromethyl)anilino] acetate.

Molecular Properties

Compound Name[4-bromo-N-(trifluoromethyl)anilino] acetate
PubChem CID56944826
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name[4-bromo-N-(trifluoromethyl)anilino] acetate
SMILESCC(=O)ON(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c1-6(15)16-14(9(11,12)13)8-4-2-7(10)3-5-8/h2-5H,1H3
InChIKeySLXIYUYYPLWGOU-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-bromo-N-(trifluoromethyl)anilino] acetate 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 [4-bromo-N-(trifluoromethyl)anilino] acetate?
The IUPAC name of [4-bromo-N-(trifluoromethyl)anilino] acetate (CID 56944826) is [4-bromo-N-(trifluoromethyl)anilino] acetate.
What is the SMILES notation for [4-bromo-N-(trifluoromethyl)anilino] acetate?
The canonical SMILES for [4-bromo-N-(trifluoromethyl)anilino] acetate is CC(=O)ON(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of [4-bromo-N-(trifluoromethyl)anilino] acetate?
The InChIKey is SLXIYUYYPLWGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-6(15)16-14(9(11,12)13)8-4-2-7(10)3-5-8/h2-5H,1H3.
What are the key properties of [4-bromo-N-(trifluoromethyl)anilino] acetate?
[4-bromo-N-(trifluoromethyl)anilino] acetate has a molecular weight of 298.06 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-N-(trifluoromethyl)anilino] acetate is sourced from PubChem (CID 56944826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).