3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride

C22H28ClF2NO2 — CID 19423876

IUPAC3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride
SMILESCN1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1.Cl
InChIInChI=1S/C22H27F2NO2.ClH/c1-25-13-5-7-18(15-25)16-26-21-10-3-2-8-19(21)12-11-17-6-4-9-20(14-17)27-22(23)24;/h2-4,6,8-10,14,18,22H,5,7,11-13,15-16H2,1H3;1H
InChIKeyGVQJRLZOXPUGGM-UHFFFAOYSA-N
MW411.92 g/mol
LogP5.22
Rot. Bonds8

About 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride

3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride (PubChem CID 19423876) has the molecular formula C22H28ClF2NO2 and a molecular weight of 411.92 g/mol. Its IUPAC name is 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride
PubChem CID19423876
Molecular FormulaC22H28ClF2NO2
Molecular Weight411.92 g/mol
Exact Mass411.18
IUPAC Name3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride
SMILESCN1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1.Cl
InChIInChI=1S/C22H27F2NO2.ClH/c1-25-13-5-7-18(15-25)16-26-21-10-3-2-8-19(21)12-11-17-6-4-9-20(14-17)27-22(23)24;/h2-4,6,8-10,14,18,22H,5,7,11-13,15-16H2,1H3;1H
InChIKeyGVQJRLZOXPUGGM-UHFFFAOYSA-N
XLogP5.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.92
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride?
The IUPAC name of 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride (CID 19423876) is 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride.
What is the SMILES notation for 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride?
The canonical SMILES for 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride is CN1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1.Cl.
What is the InChIKey of 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride?
The InChIKey is GVQJRLZOXPUGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO2.ClH/c1-25-13-5-7-18(15-25)16-26-21-10-3-2-8-19(21)12-11-17-6-4-9-20(14-17)27-22(23)24;/h2-4,6,8-10,14,18,22H,5,7,11-13,15-16H2,1H3;1H.
What are the key properties of 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride?
3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride has a molecular weight of 411.92 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine;hydrochloride is sourced from PubChem (CID 19423876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).