ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate

C10H8BrF3O2 — CID 134633247

IUPACethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
SMILESCCOC(=O)Cc1c(F)cc(Br)c(F)c1F
InChIInChI=1S/C10H8BrF3O2/c1-2-16-8(15)3-5-7(12)4-6(11)10(14)9(5)13/h4H,2-3H2,1H3
InChIKeyFVFYPTNBFYSHLN-UHFFFAOYSA-N
MW297.07 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate

ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate (PubChem CID 134633247) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
PubChem CID134633247
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Nameethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
SMILESCCOC(=O)Cc1c(F)cc(Br)c(F)c1F
InChIInChI=1S/C10H8BrF3O2/c1-2-16-8(15)3-5-7(12)4-6(11)10(14)9(5)13/h4H,2-3H2,1H3
InChIKeyFVFYPTNBFYSHLN-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate 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

ethyl 2-(2,5-dibromo-3,4-difluorophenyl)acetate
CID 121227988
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate
CID 22666446
ethyl 2-(2-bromo-6-fluoro-4-formylphenyl)acetate
CID 171010370
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
ethyl 2-(3,5-dibromo-2-fluorophenyl)acetate
CID 121228103
ethyl 2-(2-bromo-4-fluoro-5-hydroxyphenyl)acetate
CID 59377674
ethyl 2-(5-amino-3-bromo-2-fluorophenyl)acetate
CID 171020094
ethyl 2-(3-amino-5-bromo-4-fluorophenyl)acetate
CID 171019379
ethyl 2-(2-amino-6-bromo-3-fluorophenyl)acetate
CID 171019947
ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
CID 171020315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate?
The IUPAC name of ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate (CID 134633247) is ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate is CCOC(=O)Cc1c(F)cc(Br)c(F)c1F.
What is the InChIKey of ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate?
The InChIKey is FVFYPTNBFYSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-2-16-8(15)3-5-7(12)4-6(11)10(14)9(5)13/h4H,2-3H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate?
ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate has a molecular weight of 297.07 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate is sourced from PubChem (CID 134633247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).