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

C21H30FNO — CID 53316463

IUPAC1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C21H30FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h4-5,8-9,17,20H,1-3,6-7,10-16H2
InChIKeyFXNRWJYIQNOTNC-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.99
Rot. Bonds4

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

1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 53316463) has the molecular formula C21H30FNO and a molecular weight of 331.48 g/mol. Its IUPAC name is 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID53316463
Molecular FormulaC21H30FNO
Molecular Weight331.48 g/mol
Exact Mass331.23
IUPAC Name1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C21H30FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h4-5,8-9,17,20H,1-3,6-7,10-16H2
InChIKeyFXNRWJYIQNOTNC-UHFFFAOYSA-N
XLogP4.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 53316463) is 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine] is FCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is FXNRWJYIQNOTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h4-5,8-9,17,20H,1-3,6-7,10-16H2.
What are the key properties of 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 331.48 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 53316463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).