6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile

C10H5BrFNO — CID 118452550

IUPAC6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc2cc(F)c(CBr)cc2o1
InChIInChI=1S/C10H5BrFNO/c11-4-7-3-10-6(2-9(7)12)1-8(5-13)14-10/h1-3H,4H2
InChIKeyQEIWZHAUOAEVGC-UHFFFAOYSA-N
MW254.06 g/mol
LogP3.34
Rot. Bonds1

About 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile

6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile (PubChem CID 118452550) has the molecular formula C10H5BrFNO and a molecular weight of 254.06 g/mol. Its IUPAC name is 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile
PubChem CID118452550
Molecular FormulaC10H5BrFNO
Molecular Weight254.06 g/mol
Exact Mass252.95
IUPAC Name6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc2cc(F)c(CBr)cc2o1
InChIInChI=1S/C10H5BrFNO/c11-4-7-3-10-6(2-9(7)12)1-8(5-13)14-10/h1-3H,4H2
InChIKeyQEIWZHAUOAEVGC-UHFFFAOYSA-N
XLogP3.34
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.06
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile?
The IUPAC name of 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile (CID 118452550) is 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile?
The canonical SMILES for 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile is N#Cc1cc2cc(F)c(CBr)cc2o1.
What is the InChIKey of 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile?
The InChIKey is QEIWZHAUOAEVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNO/c11-4-7-3-10-6(2-9(7)12)1-8(5-13)14-10/h1-3H,4H2.
What are the key properties of 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile?
6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile has a molecular weight of 254.06 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-fluoro-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 118452550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).