1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C22H32FNO — CID 45483149

IUPAC1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFCCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C22H32FNO/c23-14-6-11-21-19-9-4-5-10-20(19)22(25-21)12-15-24(16-13-22)17-18-7-2-1-3-8-18/h4-5,9-10,18,21H,1-3,6-8,11-17H2
InChIKeyNWOOQMRIUHZAOU-UHFFFAOYSA-N
MW345.50 g/mol
LogP5.38
Rot. Bonds5

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

1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 45483149) has the molecular formula C22H32FNO and a molecular weight of 345.50 g/mol. Its IUPAC name is 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID45483149
Molecular FormulaC22H32FNO
Molecular Weight345.50 g/mol
Exact Mass345.25
IUPAC Name1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFCCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C22H32FNO/c23-14-6-11-21-19-9-4-5-10-20(19)22(25-21)12-15-24(16-13-22)17-18-7-2-1-3-8-18/h4-5,9-10,18,21H,1-3,6-8,11-17H2
InChIKeyNWOOQMRIUHZAOU-UHFFFAOYSA-N
XLogP5.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 45483149) is 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine] is FCCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is NWOOQMRIUHZAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO/c23-14-6-11-21-19-9-4-5-10-20(19)22(25-21)12-15-24(16-13-22)17-18-7-2-1-3-8-18/h4-5,9-10,18,21H,1-3,6-8,11-17H2.
What are the key properties of 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 345.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 45483149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).