7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile

C13H11BrFNO — CID 55196375

IUPAC7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile
SMILESCC(C)(C)c1c(C#N)oc2c(Br)cc(F)cc12
InChIInChI=1S/C13H11BrFNO/c1-13(2,3)11-8-4-7(15)5-9(14)12(8)17-10(11)6-16/h4-5H,1-3H3
InChIKeyHEHWWUVSMALQMI-UHFFFAOYSA-N
MW296.14 g/mol
LogP4.50
Rot. Bonds

About 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile

7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile (PubChem CID 55196375) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile
PubChem CID55196375
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile
SMILESCC(C)(C)c1c(C#N)oc2c(Br)cc(F)cc12
InChIInChI=1S/C13H11BrFNO/c1-13(2,3)11-8-4-7(15)5-9(14)12(8)17-10(11)6-16/h4-5H,1-3H3
InChIKeyHEHWWUVSMALQMI-UHFFFAOYSA-N
XLogP4.50
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile?
The IUPAC name of 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile (CID 55196375) is 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile?
The canonical SMILES for 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile is CC(C)(C)c1c(C#N)oc2c(Br)cc(F)cc12.
What is the InChIKey of 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile?
The InChIKey is HEHWWUVSMALQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c1-13(2,3)11-8-4-7(15)5-9(14)12(8)17-10(11)6-16/h4-5H,1-3H3.
What are the key properties of 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile?
7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile has a molecular weight of 296.14 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-tert-butyl-5-fluoro-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 55196375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).