2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine

C21H38FN — CID 121277594

IUPAC2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine
SMILESCC1CCC(C(CC2CCCCN2C)C2CCC(F)CC2)CC1
InChIInChI=1S/C21H38FN/c1-16-6-8-17(9-7-16)21(18-10-12-19(22)13-11-18)15-20-5-3-4-14-23(20)2/h16-21H,3-15H2,1-2H3
InChIKeyVKWSTPDWTDRUSG-UHFFFAOYSA-N
MW323.54 g/mol
LogP5.83
Rot. Bonds4

About 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine

2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine (PubChem CID 121277594) has the molecular formula C21H38FN and a molecular weight of 323.54 g/mol. Its IUPAC name is 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine.

Molecular Properties

Compound Name2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine
PubChem CID121277594
Molecular FormulaC21H38FN
Molecular Weight323.54 g/mol
Exact Mass323.30
IUPAC Name2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine
SMILESCC1CCC(C(CC2CCCCN2C)C2CCC(F)CC2)CC1
InChIInChI=1S/C21H38FN/c1-16-6-8-17(9-7-16)21(18-10-12-19(22)13-11-18)15-20-5-3-4-14-23(20)2/h16-21H,3-15H2,1-2H3
InChIKeyVKWSTPDWTDRUSG-UHFFFAOYSA-N
XLogP5.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.54
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine?
The IUPAC name of 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine (CID 121277594) is 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine.
What is the SMILES notation for 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine?
The canonical SMILES for 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine is CC1CCC(C(CC2CCCCN2C)C2CCC(F)CC2)CC1.
What is the InChIKey of 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine?
The InChIKey is VKWSTPDWTDRUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38FN/c1-16-6-8-17(9-7-16)21(18-10-12-19(22)13-11-18)15-20-5-3-4-14-23(20)2/h16-21H,3-15H2,1-2H3.
What are the key properties of 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine?
2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine has a molecular weight of 323.54 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorocyclohexyl)-2-(4-methylcyclohexyl)ethyl]-1-methylpiperidine is sourced from PubChem (CID 121277594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).