3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one

C14H8BrFO2 — CID 164676802

IUPAC3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2C1(F)c1ccc(Br)cc1
InChIInChI=1S/C14H8BrFO2/c15-10-7-5-9(6-8-10)14(16)11-3-1-2-4-12(11)18-13(14)17/h1-8H
InChIKeyTXOYURROPPGITG-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.58
Rot. Bonds1

About 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one

3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one (PubChem CID 164676802) has the molecular formula C14H8BrFO2 and a molecular weight of 307.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one
PubChem CID164676802
Molecular FormulaC14H8BrFO2
Molecular Weight307.12 g/mol
Exact Mass305.97
IUPAC Name3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2C1(F)c1ccc(Br)cc1
InChIInChI=1S/C14H8BrFO2/c15-10-7-5-9(6-8-10)14(16)11-3-1-2-4-12(11)18-13(14)17/h1-8H
InChIKeyTXOYURROPPGITG-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one?
The IUPAC name of 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one (CID 164676802) is 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one?
The canonical SMILES for 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one is O=C1Oc2ccccc2C1(F)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one?
The InChIKey is TXOYURROPPGITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFO2/c15-10-7-5-9(6-8-10)14(16)11-3-1-2-4-12(11)18-13(14)17/h1-8H.
What are the key properties of 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one?
3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one has a molecular weight of 307.12 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one is sourced from PubChem (CID 164676802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).