2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

C11H11BrF3NO2 — CID 55257440

IUPAC2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESC1=CC(=CC=C1CNC(=O)CBr)OCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c12-5-10(17)16-6-8-1-3-9(4-2-8)18-7-11(13,14)15/h1-4H,5-7H2,(H,16,17)
InChIKeySGWJCZGIEAXMGK-UHFFFAOYSA-N
MW326.11 g/mol
LogP2.90
Rot. Bonds5

About 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (PubChem CID 55257440) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
PubChem CID55257440
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESC1=CC(=CC=C1CNC(=O)CBr)OCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c12-5-10(17)16-6-8-1-3-9(4-2-8)18-7-11(13,14)15/h1-4H,5-7H2,(H,16,17)
InChIKeySGWJCZGIEAXMGK-UHFFFAOYSA-N
XLogP2.90
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity266

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (CID 55257440) is 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is C1=CC(=CC=C1CNC(=O)CBr)OCC(F)(F)F.
What is the InChIKey of 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The InChIKey is SGWJCZGIEAXMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c12-5-10(17)16-6-8-1-3-9(4-2-8)18-7-11(13,14)15/h1-4H,5-7H2,(H,16,17).
What are the key properties of 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide has a molecular weight of 326.11 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 55257440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).