1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile

C16H12FNO2 — CID 164676737

IUPAC1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2(CO)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO2/c17-14-4-2-13(3-5-14)16(10-19)15-6-1-11(8-18)7-12(15)9-20-16/h1-7,19H,9-10H2
InChIKeyQJGQIZYRSALHCL-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.46
Rot. Bonds2

About 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 164676737) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID164676737
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2(CO)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO2/c17-14-4-2-13(3-5-14)16(10-19)15-6-1-11(8-18)7-12(15)9-20-16/h1-7,19H,9-10H2
InChIKeyQJGQIZYRSALHCL-UHFFFAOYSA-N
XLogP2.46
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile (CID 164676737) is 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)COC2(CO)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is QJGQIZYRSALHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-14-4-2-13(3-5-14)16(10-19)15-6-1-11(8-18)7-12(15)9-20-16/h1-7,19H,9-10H2.
What are the key properties of 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 269.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 164676737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).