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

C22H27F2NO2 — CID 19423877

IUPAC3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine
SMILESCN1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1
InChIInChI=1S/C22H27F2NO2/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
InChIKeyPCLQHJMRRHHFMF-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.79
Rot. Bonds8

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

3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine (PubChem CID 19423877) has the molecular formula C22H27F2NO2 and a molecular weight of 375.46 g/mol. Its IUPAC name is 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine
PubChem CID19423877
Molecular FormulaC22H27F2NO2
Molecular Weight375.46 g/mol
Exact Mass375.20
IUPAC Name3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine
SMILESCN1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1
InChIInChI=1S/C22H27F2NO2/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
InChIKeyPCLQHJMRRHHFMF-UHFFFAOYSA-N
XLogP4.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.79
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?
The IUPAC name of 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine (CID 19423877) is 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine.
What is the SMILES notation for 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine?
The canonical SMILES for 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine is CN1CCCC(COc2ccccc2CCc2cccc(OC(F)F)c2)C1.
What is the InChIKey of 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine?
The InChIKey is PCLQHJMRRHHFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO2/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.
What are the key properties of 3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine?
3-[[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]methyl]-1-methylpiperidine has a molecular weight of 375.46 g/mol, XLogP of 4.79, 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 is sourced from PubChem (CID 19423877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).