7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile

C13H11BrFNO — CID 63488874

IUPAC7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile
SMILESCC(C)Cc1c(C#N)oc2c(Br)cc(F)cc12
InChIInChI=1S/C13H11BrFNO/c1-7(2)3-9-10-4-8(15)5-11(14)13(10)17-12(9)6-16/h4-5,7H,3H2,1-2H3
InChIKeyHVGCGBHGUIVCLT-UHFFFAOYSA-N
MW296.14 g/mol
LogP4.40
Rot. Bonds2

About 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile

7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile (PubChem CID 63488874) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile
PubChem CID63488874
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile
SMILESCC(C)Cc1c(C#N)oc2c(Br)cc(F)cc12
InChIInChI=1S/C13H11BrFNO/c1-7(2)3-9-10-4-8(15)5-11(14)13(10)17-12(9)6-16/h4-5,7H,3H2,1-2H3
InChIKeyHVGCGBHGUIVCLT-UHFFFAOYSA-N
XLogP4.40
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile?
The IUPAC name of 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile (CID 63488874) is 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile is CC(C)Cc1c(C#N)oc2c(Br)cc(F)cc12.
What is the InChIKey of 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile?
The InChIKey is HVGCGBHGUIVCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c1-7(2)3-9-10-4-8(15)5-11(14)13(10)17-12(9)6-16/h4-5,7H,3H2,1-2H3.
What are the key properties of 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile?
7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile has a molecular weight of 296.14 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 63488874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).