2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate

C4H3BrF4O2 — CID 162536281

IUPAC2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
SMILESO=C(OCC(F)(F)F)C(F)Br
InChIInChI=1S/C4H3BrF4O2/c5-2(6)3(10)11-1-4(7,8)9/h2H,1H2
InChIKeyFUFVKOFRVISCFK-UHFFFAOYSA-N
MW238.96 g/mol
LogP1.78
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate

2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate (PubChem CID 162536281) has the molecular formula C4H3BrF4O2 and a molecular weight of 238.96 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
PubChem CID162536281
Molecular FormulaC4H3BrF4O2
Molecular Weight238.96 g/mol
Exact Mass237.93
IUPAC Name2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
SMILESO=C(OCC(F)(F)F)C(F)Br
InChIInChI=1S/C4H3BrF4O2/c5-2(6)3(10)11-1-4(7,8)9/h2H,1H2
InChIKeyFUFVKOFRVISCFK-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.96
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate 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 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate (CID 162536281) is 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate is O=C(OCC(F)(F)F)C(F)Br.
What is the InChIKey of 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate?
The InChIKey is FUFVKOFRVISCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF4O2/c5-2(6)3(10)11-1-4(7,8)9/h2H,1H2.
What are the key properties of 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate?
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate has a molecular weight of 238.96 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate is sourced from PubChem (CID 162536281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).