1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile

C20H19FN2O — CID 44574435

IUPAC1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile
SMILESN#CC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C20H19FN2O/c21-16-7-5-15(6-8-16)14-23-11-9-20(10-12-23)18-4-2-1-3-17(18)19(13-22)24-20/h1-8,19H,9-12,14H2
InChIKeyJHTMCOQNMIGDFK-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.91
Rot. Bonds2

About 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile

1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile (PubChem CID 44574435) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile
PubChem CID44574435
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile
SMILESN#CC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C20H19FN2O/c21-16-7-5-15(6-8-16)14-23-11-9-20(10-12-23)18-4-2-1-3-17(18)19(13-22)24-20/h1-8,19H,9-12,14H2
InChIKeyJHTMCOQNMIGDFK-UHFFFAOYSA-N
XLogP3.91
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile (CID 44574435) is 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile is N#CC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile?
The InChIKey is JHTMCOQNMIGDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c21-16-7-5-15(6-8-16)14-23-11-9-20(10-12-23)18-4-2-1-3-17(18)19(13-22)24-20/h1-8,19H,9-12,14H2.
What are the key properties of 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile?
1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile has a molecular weight of 322.38 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbonitrile is sourced from PubChem (CID 44574435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).