4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile

C19H15FN2O2 — CID 133456835

IUPAC4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2oc3ccc(F)cc3c2C)c1
InChIInChI=1S/C19H15FN2O2/c1-11-16-8-15(20)5-6-18(16)24-19(11)10-22-17-7-13(12(2)23)3-4-14(17)9-21/h3-8,22H,10H2,1-2H3
InChIKeyZYPZOFIPZFNJRH-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.57
Rot. Bonds4

About 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile

4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile (PubChem CID 133456835) has the molecular formula C19H15FN2O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile
PubChem CID133456835
Molecular FormulaC19H15FN2O2
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC Name4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2oc3ccc(F)cc3c2C)c1
InChIInChI=1S/C19H15FN2O2/c1-11-16-8-15(20)5-6-18(16)24-19(11)10-22-17-7-13(12(2)23)3-4-14(17)9-21/h3-8,22H,10H2,1-2H3
InChIKeyZYPZOFIPZFNJRH-UHFFFAOYSA-N
XLogP4.57
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile (CID 133456835) is 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCc2oc3ccc(F)cc3c2C)c1.
What is the InChIKey of 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile?
The InChIKey is ZYPZOFIPZFNJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2/c1-11-16-8-15(20)5-6-18(16)24-19(11)10-22-17-7-13(12(2)23)3-4-14(17)9-21/h3-8,22H,10H2,1-2H3.
What are the key properties of 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile?
4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile has a molecular weight of 322.34 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 133456835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).