3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile

C22H12F2N2O2 — CID 59692002

IUPAC3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4F)oc3c2)c1
InChIInChI=1S/C22H12F2N2O2/c23-15-5-7-16(18(24)10-15)21(27)22-20(26)17-6-4-14(9-19(17)28-22)13-3-1-2-12(8-13)11-25/h1-10H,26H2
InChIKeyOYKOYLNHGWVYQC-UHFFFAOYSA-N
MW374.35 g/mol
LogP5.06
Rot. Bonds3

About 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile

3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile (PubChem CID 59692002) has the molecular formula C22H12F2N2O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile
PubChem CID59692002
Molecular FormulaC22H12F2N2O2
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4F)oc3c2)c1
InChIInChI=1S/C22H12F2N2O2/c23-15-5-7-16(18(24)10-15)21(27)22-20(26)17-6-4-14(9-19(17)28-22)13-3-1-2-12(8-13)11-25/h1-10H,26H2
InChIKeyOYKOYLNHGWVYQC-UHFFFAOYSA-N
XLogP5.06
TPSA80.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile?
The IUPAC name of 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile (CID 59692002) is 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile.
What is the SMILES notation for 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile?
The canonical SMILES for 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4F)oc3c2)c1.
What is the InChIKey of 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile?
The InChIKey is OYKOYLNHGWVYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2N2O2/c23-15-5-7-16(18(24)10-15)21(27)22-20(26)17-6-4-14(9-19(17)28-22)13-3-1-2-12(8-13)11-25/h1-10H,26H2.
What are the key properties of 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile?
3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile has a molecular weight of 374.35 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile is sourced from PubChem (CID 59692002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).