6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate

C16H10Br2F2O3 — CID 70102394

IUPAC6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate
SMILESCC(=O)Oc1ccc(F)c(Br)c1.Fc1cc2ccoc2cc1Br
InChIInChI=1S/C8H6BrFO2.C8H4BrFO/c1-5(11)12-6-2-3-8(10)7(9)4-6;9-6-4-8-5(1-2-11-8)3-7(6)10/h2-4H,1H3;1-4H
InChIKeyMAHWBCPQGRZKOQ-UHFFFAOYSA-N
MW448.06 g/mol
LogP5.85
Rot. Bonds1

About 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate

6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate (PubChem CID 70102394) has the molecular formula C16H10Br2F2O3 and a molecular weight of 448.06 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate.

Molecular Properties

Compound Name6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate
PubChem CID70102394
Molecular FormulaC16H10Br2F2O3
Molecular Weight448.06 g/mol
Exact Mass445.90
IUPAC Name6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate
SMILESCC(=O)Oc1ccc(F)c(Br)c1.Fc1cc2ccoc2cc1Br
InChIInChI=1S/C8H6BrFO2.C8H4BrFO/c1-5(11)12-6-2-3-8(10)7(9)4-6;9-6-4-8-5(1-2-11-8)3-7(6)10/h2-4H,1H3;1-4H
InChIKeyMAHWBCPQGRZKOQ-UHFFFAOYSA-N
XLogP5.85
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.06
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-fluorophenyl) 2-methylpropanoate
CID 14985061
(4-oxochromen-7-yl) acetate
CID 20979816
1-(6-fluoro-1-benzofuran-5-yl)ethanone
CID 117277685
(4-oxochromen-6-yl) acetate
CID 119082318
(3-bromo-4-fluorophenyl)-(6-methoxy-1-benzofuran-2-yl)methanone
CID 62915012
1-[2-amino-4-(3-bromo-4-fluorophenoxy)phenyl]ethanone
CID 104529391
(3-bromo-4-ethenylphenyl) acetate
CID 151856352
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate
CID 132583696
methane;5-methoxy-1-benzofuran
CID 160759261
(3-bromofuran-2-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 81304337
(4-fluoro-3-isocyanatophenyl) acetate
CID 169355152

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate?
The IUPAC name of 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate (CID 70102394) is 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate.
What is the SMILES notation for 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate?
The canonical SMILES for 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate is CC(=O)Oc1ccc(F)c(Br)c1.Fc1cc2ccoc2cc1Br.
What is the InChIKey of 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate?
The InChIKey is MAHWBCPQGRZKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2.C8H4BrFO/c1-5(11)12-6-2-3-8(10)7(9)4-6;9-6-4-8-5(1-2-11-8)3-7(6)10/h2-4H,1H3;1-4H.
What are the key properties of 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate?
6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate has a molecular weight of 448.06 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1-benzofuran;(3-bromo-4-fluorophenyl) acetate is sourced from PubChem (CID 70102394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).