1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine

C20H26F3NO3 — CID 66727144

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine
SMILESCC1(COCC(F)(F)F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H26F3NO3/c1-19(14-26-15-20(21,22)23)8-5-9-24(13-19)18(16-6-3-2-4-7-16)17-12-25-10-11-27-17/h2-3,6,10-12,18H,4-5,7-9,13-15H2,1H3
InChIKeyIWGHDKZHUIZBLR-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.67
Rot. Bonds6

About 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine (PubChem CID 66727144) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine
PubChem CID66727144
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine
SMILESCC1(COCC(F)(F)F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H26F3NO3/c1-19(14-26-15-20(21,22)23)8-5-9-24(13-19)18(16-6-3-2-4-7-16)17-12-25-10-11-27-17/h2-3,6,10-12,18H,4-5,7-9,13-15H2,1H3
InChIKeyIWGHDKZHUIZBLR-UHFFFAOYSA-N
XLogP4.67
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine (CID 66727144) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine is CC1(COCC(F)(F)F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine?
The InChIKey is IWGHDKZHUIZBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-19(14-26-15-20(21,22)23)8-5-9-24(13-19)18(16-6-3-2-4-7-16)17-12-25-10-11-27-17/h2-3,6,10-12,18H,4-5,7-9,13-15H2,1H3.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine has a molecular weight of 385.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine is sourced from PubChem (CID 66727144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).