1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C23H28FNO — CID 57402462

IUPAC1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFCCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H28FNO/c24-15-7-6-12-22-20-10-4-5-11-21(20)23(26-22)13-16-25(17-14-23)18-19-8-2-1-3-9-19/h1-5,8-11,22H,6-7,12-18H2
InChIKeyJJMQPXXODDTMDK-UHFFFAOYSA-N
MW353.48 g/mol
LogP5.39
Rot. Bonds6

About 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]

1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57402462) has the molecular formula C23H28FNO and a molecular weight of 353.48 g/mol. Its IUPAC name is 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57402462
Molecular FormulaC23H28FNO
Molecular Weight353.48 g/mol
Exact Mass353.22
IUPAC Name1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFCCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H28FNO/c24-15-7-6-12-22-20-10-4-5-11-21(20)23(26-22)13-16-25(17-14-23)18-19-8-2-1-3-9-19/h1-5,8-11,22H,6-7,12-18H2
InChIKeyJJMQPXXODDTMDK-UHFFFAOYSA-N
XLogP5.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57402462) is 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine] is FCCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is JJMQPXXODDTMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO/c24-15-7-6-12-22-20-10-4-5-11-21(20)23(26-22)13-16-25(17-14-23)18-19-8-2-1-3-9-19/h1-5,8-11,22H,6-7,12-18H2.
What are the key properties of 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 353.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-1-(4-fluorobutyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57402462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).