4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate

C20H22Br2F2O2 — CID 157069618

IUPAC4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate
SMILESC=Cc1cc(Br)ccc1F.CCOC(C)=O.CCc1cc(Br)ccc1F
InChIInChI=1S/C8H8BrF.C8H6BrF.C4H8O2/c2*1-2-6-5-7(9)3-4-8(6)10;1-3-6-4(2)5/h3-5H,2H2,1H3;2-5H,1H2;3H2,1-2H3
InChIKeyACGSPEAMOLWDDJ-UHFFFAOYSA-N
MW492.20 g/mol
LogP6.95
Rot. Bonds3

About 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate

4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate (PubChem CID 157069618) has the molecular formula C20H22Br2F2O2 and a molecular weight of 492.20 g/mol. Its IUPAC name is 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate.

Molecular Properties

Compound Name4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate
PubChem CID157069618
Molecular FormulaC20H22Br2F2O2
Molecular Weight492.20 g/mol
Exact Mass490.00
IUPAC Name4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate
SMILESC=Cc1cc(Br)ccc1F.CCOC(C)=O.CCc1cc(Br)ccc1F
InChIInChI=1S/C8H8BrF.C8H6BrF.C4H8O2/c2*1-2-6-5-7(9)3-4-8(6)10;1-3-6-4(2)5/h3-5H,2H2,1H3;2-5H,1H2;3H2,1-2H3
InChIKeyACGSPEAMOLWDDJ-UHFFFAOYSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.20
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl 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-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate?
The IUPAC name of 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate (CID 157069618) is 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate.
What is the SMILES notation for 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate?
The canonical SMILES for 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate is C=Cc1cc(Br)ccc1F.CCOC(C)=O.CCc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate?
The InChIKey is ACGSPEAMOLWDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF.C8H6BrF.C4H8O2/c2*1-2-6-5-7(9)3-4-8(6)10;1-3-6-4(2)5/h3-5H,2H2,1H3;2-5H,1H2;3H2,1-2H3.
What are the key properties of 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate?
4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate has a molecular weight of 492.20 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate is sourced from PubChem (CID 157069618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).