2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

C17H20F3NO2 — CID 67869990

IUPAC2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
SMILESFC(F)(F)c1cccc(C2=CCNC(CCC3OCCO3)C2)c1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)14-3-1-2-12(10-14)13-6-7-21-15(11-13)4-5-16-22-8-9-23-16/h1-3,6,10,15-16,21H,4-5,7-9,11H2
InChIKeyGUWLOKNMNPGOAP-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.60
Rot. Bonds4

About 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 67869990) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID67869990
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
SMILESFC(F)(F)c1cccc(C2=CCNC(CCC3OCCO3)C2)c1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)14-3-1-2-12(10-14)13-6-7-21-15(11-13)4-5-16-22-8-9-23-16/h1-3,6,10,15-16,21H,4-5,7-9,11H2
InChIKeyGUWLOKNMNPGOAP-UHFFFAOYSA-N
XLogP3.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine (CID 67869990) is 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine is FC(F)(F)c1cccc(C2=CCNC(CCC3OCCO3)C2)c1.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is GUWLOKNMNPGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c18-17(19,20)14-3-1-2-12(10-14)13-6-7-21-15(11-13)4-5-16-22-8-9-23-16/h1-3,6,10,15-16,21H,4-5,7-9,11H2.
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 327.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 67869990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).