2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile

C16H12FNO2 — CID 69043442

IUPAC2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile
SMILESN#Cc1cc(C=C2OC(=O)C3=C2CCCC3)ccc1F
InChIInChI=1S/C16H12FNO2/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(19)20-15/h5-8H,1-4H2
InChIKeyPYQGBHNKCQKIGZ-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.47
Rot. Bonds1

About 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile

2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile (PubChem CID 69043442) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile
PubChem CID69043442
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile
SMILESN#Cc1cc(C=C2OC(=O)C3=C2CCCC3)ccc1F
InChIInChI=1S/C16H12FNO2/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(19)20-15/h5-8H,1-4H2
InChIKeyPYQGBHNKCQKIGZ-UHFFFAOYSA-N
XLogP3.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile (CID 69043442) is 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile is N#Cc1cc(C=C2OC(=O)C3=C2CCCC3)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile?
The InChIKey is PYQGBHNKCQKIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(19)20-15/h5-8H,1-4H2.
What are the key properties of 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile?
2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile has a molecular weight of 269.28 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)methyl]benzonitrile is sourced from PubChem (CID 69043442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).