2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile

C16H11FN2O2 — CID 138970348

IUPAC2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile
SMILESN#CC1(C#N)C2=C(CCCC2=O)OC1c1ccc(F)cc1
InChIInChI=1S/C16H11FN2O2/c17-11-6-4-10(5-7-11)15-16(8-18,9-19)14-12(20)2-1-3-13(14)21-15/h4-7,15H,1-3H2
InChIKeyWGXOBYFIVNQMRP-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.94
Rot. Bonds1

About 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile

2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile (PubChem CID 138970348) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile
PubChem CID138970348
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile
SMILESN#CC1(C#N)C2=C(CCCC2=O)OC1c1ccc(F)cc1
InChIInChI=1S/C16H11FN2O2/c17-11-6-4-10(5-7-11)15-16(8-18,9-19)14-12(20)2-1-3-13(14)21-15/h4-7,15H,1-3H2
InChIKeyWGXOBYFIVNQMRP-UHFFFAOYSA-N
XLogP2.94
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,6-dimethyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
CID 138970334
6,6-Dimethyl-4-oxo-2-(4-fluorophenyl)-2,3,4,5,6,7-hexahydro-1-benzofuran-3,3-dicarbonitrile
CID 138970339
6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
CID 138970340
4(2H)-Benzofuranone, 3,5,6,7-tetrahydro-6,6-dimethyl-2-phenyl-
CID 11390852
2-Phenyl-3,5,6,7-tetrahydro-1-benzofuran-4(2H)-one
CID 13168907
3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one
CID 25033831
1-[2-(4-Fluorophenyl)-5-methyl-2,3-dihydrofuran-4-yl]ethanone
CID 46895163
1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone
CID 144766390
6-fluoro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
CID 162441716
6,6-Dimethyl-2-(4-methylphenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 13528636
3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile
CID 24829043
2-(4-tert-butylphenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 132517803

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile (CID 138970348) is 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile is N#CC1(C#N)C2=C(CCCC2=O)OC1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile?
The InChIKey is WGXOBYFIVNQMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c17-11-6-4-10(5-7-11)15-16(8-18,9-19)14-12(20)2-1-3-13(14)21-15/h4-7,15H,1-3H2.
What are the key properties of 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile?
2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile has a molecular weight of 282.27 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile is sourced from PubChem (CID 138970348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).