1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol

C20H27F6NO2 — CID 23574729

About 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol

1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol (PubChem CID 23574729) has the molecular formula C20H27F6NO2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol.

Molecular Properties

• Compound Name: 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol
• PubChem CID: 23574729
• Molecular Formula: C20H27F6NO2
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.19
• IUPAC Name: 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol
• SMILES: CC(OCC1(C)CCC(C(C)O)CN1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H27F6NO2/c1-12(28)14-5-6-18(3,27(4)10-14)11-29-13(2)15-7-16(19(21,22)23)9-17(8-15)20(24,25)26/h7-9,12-14,28H,5-6,10-11H2,1-4H3
• InChIKey: CNBSQCUAVYJNRZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol?

The IUPAC name of 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol (CID 23574729) is 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol.

What is the SMILES notation for 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol?

The canonical SMILES for 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol is CC(OCC1(C)CCC(C(C)O)CN1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol?

The InChIKey is CNBSQCUAVYJNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F6NO2/c1-12(28)14-5-6-18(3,27(4)10-14)11-29-13(2)15-7-16(19(21,22)23)9-17(8-15)20(24,25)26/h7-9,12-14,28H,5-6,10-11H2,1-4H3.

What are the key properties of 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol?

1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol has a molecular weight of 427.43 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-1,6-dimethylpiperidin-3-yl]ethanol is sourced from PubChem (CID 23574729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).