2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine

C21H36F3N — CID 121277595

IUPAC2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine
SMILESCN1CCCCC1CC(C1CCC(C)(F)CC1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H36F3N/c1-20(22)10-6-16(7-11-20)19(15-18-5-3-4-14-25(18)2)17-8-12-21(23,24)13-9-17/h16-19H,3-15H2,1-2H3
InChIKeyIGBILSDPFZXSOR-UHFFFAOYSA-N
MW359.52 g/mol
LogP6.22
Rot. Bonds4

About 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine

2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine (PubChem CID 121277595) has the molecular formula C21H36F3N and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine.

Molecular Properties

Compound Name2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine
PubChem CID121277595
Molecular FormulaC21H36F3N
Molecular Weight359.52 g/mol
Exact Mass359.28
IUPAC Name2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine
SMILESCN1CCCCC1CC(C1CCC(C)(F)CC1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H36F3N/c1-20(22)10-6-16(7-11-20)19(15-18-5-3-4-14-25(18)2)17-8-12-21(23,24)13-9-17/h16-19H,3-15H2,1-2H3
InChIKeyIGBILSDPFZXSOR-UHFFFAOYSA-N
XLogP6.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine?
The IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine (CID 121277595) is 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine.
What is the SMILES notation for 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine?
The canonical SMILES for 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine is CN1CCCCC1CC(C1CCC(C)(F)CC1)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine?
The InChIKey is IGBILSDPFZXSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3N/c1-20(22)10-6-16(7-11-20)19(15-18-5-3-4-14-25(18)2)17-8-12-21(23,24)13-9-17/h16-19H,3-15H2,1-2H3.
What are the key properties of 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine?
2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine has a molecular weight of 359.52 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorocyclohexyl)-2-(4-fluoro-4-methylcyclohexyl)ethyl]-1-methylpiperidine is sourced from PubChem (CID 121277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).