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

C20H21FN2O — CID 18382440

IUPAC1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile
SMILESCNCCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O/c1-23-11-3-2-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12,23H,2-3,10-11,14H2,1H3
InChIKeyQNZWNQRAMVKQJA-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.86
Rot. Bonds6

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

1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 18382440) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID18382440
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile
SMILESCNCCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O/c1-23-11-3-2-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12,23H,2-3,10-11,14H2,1H3
InChIKeyQNZWNQRAMVKQJA-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile (CID 18382440) is 1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile is CNCCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is QNZWNQRAMVKQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-23-11-3-2-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12,23H,2-3,10-11,14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 324.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 18382440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).