1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C26H24Cl2FNO — CID 71233556

IUPAC1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1ccccc1CCN1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12
InChIInChI=1S/C26H24Cl2FNO/c27-20-15-19(16-21(28)17-20)25-22-6-2-3-7-23(22)26(31-25)10-13-30(14-11-26)12-9-18-5-1-4-8-24(18)29/h1-8,15-17,25H,9-14H2
InChIKeyGPCNAPXOKMONQM-UHFFFAOYSA-N
MW456.39 g/mol
LogP6.79
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 71233556) has the molecular formula C26H24Cl2FNO and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID71233556
Molecular FormulaC26H24Cl2FNO
Molecular Weight456.39 g/mol
Exact Mass455.12
IUPAC Name1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1ccccc1CCN1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12
InChIInChI=1S/C26H24Cl2FNO/c27-20-15-19(16-21(28)17-20)25-22-6-2-3-7-23(22)26(31-25)10-13-30(14-11-26)12-9-18-5-1-4-8-24(18)29/h1-8,15-17,25H,9-14H2
InChIKeyGPCNAPXOKMONQM-UHFFFAOYSA-N
XLogP6.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 71233556) is 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Fc1ccccc1CCN1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12.
What is the InChIKey of 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is GPCNAPXOKMONQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FNO/c27-20-15-19(16-21(28)17-20)25-22-6-2-3-7-23(22)26(31-25)10-13-30(14-11-26)12-9-18-5-1-4-8-24(18)29/h1-8,15-17,25H,9-14H2.
What are the key properties of 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 456.39 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-1'-[2-(2-fluorophenyl)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 71233556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).