2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine

C26H50FNO — CID 140674225

IUPAC2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine
SMILESCCCCCCCCOC1CCC(C2CCC(CCCCCCC)CN2)CC1F
InChIInChI=1S/C26H50FNO/c1-3-5-7-9-11-13-19-29-26-18-16-23(20-24(26)27)25-17-15-22(21-28-25)14-12-10-8-6-4-2/h22-26,28H,3-21H2,1-2H3
InChIKeyRFXXJHNXXNRLJL-UHFFFAOYSA-N
MW411.69 g/mol
LogP7.60
Rot. Bonds15

About 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine

2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine (PubChem CID 140674225) has the molecular formula C26H50FNO and a molecular weight of 411.69 g/mol. Its IUPAC name is 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine.

Molecular Properties

Compound Name2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine
PubChem CID140674225
Molecular FormulaC26H50FNO
Molecular Weight411.69 g/mol
Exact Mass411.39
IUPAC Name2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine
SMILESCCCCCCCCOC1CCC(C2CCC(CCCCCCC)CN2)CC1F
InChIInChI=1S/C26H50FNO/c1-3-5-7-9-11-13-19-29-26-18-16-23(20-24(26)27)25-17-15-22(21-28-25)14-12-10-8-6-4-2/h22-26,28H,3-21H2,1-2H3
InChIKeyRFXXJHNXXNRLJL-UHFFFAOYSA-N
XLogP7.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.69
LogP ≤ 57.60
H-Bond Donors ≤ 51
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 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine?
The IUPAC name of 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine (CID 140674225) is 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine.
What is the SMILES notation for 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine?
The canonical SMILES for 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine is CCCCCCCCOC1CCC(C2CCC(CCCCCCC)CN2)CC1F.
What is the InChIKey of 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine?
The InChIKey is RFXXJHNXXNRLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50FNO/c1-3-5-7-9-11-13-19-29-26-18-16-23(20-24(26)27)25-17-15-22(21-28-25)14-12-10-8-6-4-2/h22-26,28H,3-21H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine?
2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine has a molecular weight of 411.69 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-octoxycyclohexyl)-5-heptylpiperidine is sourced from PubChem (CID 140674225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).