1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

C20H21FN2O — CID 57125173

IUPAC1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCNCCCCC1OC(c2ccc(F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C20H21FN2O/c1-23-11-3-2-4-19-18-12-14(13-22)5-10-17(18)20(24-19)15-6-8-16(21)9-7-15/h5-10,12,19-20,23H,2-4,11H2,1H3
InChIKeyAJQRNJARNKGCDX-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.25
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 57125173) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID57125173
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCNCCCCC1OC(c2ccc(F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C20H21FN2O/c1-23-11-3-2-4-19-18-12-14(13-22)5-10-17(18)20(24-19)15-6-8-16(21)9-7-15/h5-10,12,19-20,23H,2-4,11H2,1H3
InChIKeyAJQRNJARNKGCDX-UHFFFAOYSA-N
XLogP4.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 57125173) is 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile is CNCCCCC1OC(c2ccc(F)cc2)c2ccc(C#N)cc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is AJQRNJARNKGCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-23-11-3-2-4-19-18-12-14(13-22)5-10-17(18)20(24-19)15-6-8-16(21)9-7-15/h5-10,12,19-20,23H,2-4,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 324.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 57125173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).