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

C21H28F3NO3 — CID 90797947

IUPAC1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine
SMILESCC1(COCC(F)(F)F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H28F3NO3/c1-20(15-27-16-21(22,23)24)8-5-9-25(14-20)18(19-13-26-10-11-28-19)12-17-6-3-2-4-7-17/h2-3,6,10-11,13,18H,4-5,7-9,12,14-16H2,1H3
InChIKeyTYLXGDWBFVRXTH-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.06
Rot. Bonds7

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

1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine (PubChem CID 90797947) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine.

Molecular Properties

Compound Name1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine
PubChem CID90797947
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Name1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine
SMILESCC1(COCC(F)(F)F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H28F3NO3/c1-20(15-27-16-21(22,23)24)8-5-9-25(14-20)18(19-13-26-10-11-28-19)12-17-6-3-2-4-7-17/h2-3,6,10-11,13,18H,4-5,7-9,12,14-16H2,1H3
InChIKeyTYLXGDWBFVRXTH-UHFFFAOYSA-N
XLogP5.06
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine?
The IUPAC name of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine (CID 90797947) is 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine.
What is the SMILES notation for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine?
The canonical SMILES for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine is CC1(COCC(F)(F)F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine?
The InChIKey is TYLXGDWBFVRXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-20(15-27-16-21(22,23)24)8-5-9-25(14-20)18(19-13-26-10-11-28-19)12-17-6-3-2-4-7-17/h2-3,6,10-11,13,18H,4-5,7-9,12,14-16H2,1H3.
What are the key properties of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine?
1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine has a molecular weight of 399.45 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methyl-3-(2,2,2-trifluoroethoxymethyl)piperidine is sourced from PubChem (CID 90797947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).