1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C22H26FNO — CID 53325575

IUPAC1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(c1ccccc1)N1CCC2(CC1)OC(CCF)c1ccccc12
InChIInChI=1S/C22H26FNO/c1-17(18-7-3-2-4-8-18)24-15-12-22(13-16-24)20-10-6-5-9-19(20)21(25-22)11-14-23/h2-10,17,21H,11-16H2,1H3
InChIKeyICQWUFVFVBZJRE-UHFFFAOYSA-N
MW339.45 g/mol
LogP5.17
Rot. Bonds4

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

1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 53325575) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID53325575
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(c1ccccc1)N1CCC2(CC1)OC(CCF)c1ccccc12
InChIInChI=1S/C22H26FNO/c1-17(18-7-3-2-4-8-18)24-15-12-22(13-16-24)20-10-6-5-9-19(20)21(25-22)11-14-23/h2-10,17,21H,11-16H2,1H3
InChIKeyICQWUFVFVBZJRE-UHFFFAOYSA-N
XLogP5.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 53325575) is 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine] is CC(c1ccccc1)N1CCC2(CC1)OC(CCF)c1ccccc12.
What is the InChIKey of 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is ICQWUFVFVBZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO/c1-17(18-7-3-2-4-8-18)24-15-12-22(13-16-24)20-10-6-5-9-19(20)21(25-22)11-14-23/h2-10,17,21H,11-16H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 339.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-1'-(1-phenylethyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 53325575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).