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2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid

C20H23F3N2O3 — CID 154887531

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(OCCN2CCCC2c2ccccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O.C2HF3O2/c1-15-6-4-7-16(14-15)21-13-12-20-11-5-9-18(20)17-8-2-3-10-19-17;3-2(4,5)1(6)7/h2-4,6-8,10,14,18H,5,9,11-13H2,1H3;(H,6,7)
InChIKeyUWXYFOWSOPKRTF-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.24
Rot. Bonds5

About 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid

2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 154887531) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID154887531
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(OCCN2CCCC2c2ccccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O.C2HF3O2/c1-15-6-4-7-16(14-15)21-13-12-20-11-5-9-18(20)17-8-2-3-10-19-17;3-2(4,5)1(6)7/h2-4,6-8,10,14,18H,5,9,11-13H2,1H3;(H,6,7)
InChIKeyUWXYFOWSOPKRTF-UHFFFAOYSA-N
XLogP4.24
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid (CID 154887531) is 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid is Cc1cccc(OCCN2CCCC2c2ccccn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is UWXYFOWSOPKRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O.C2HF3O2/c1-15-6-4-7-16(14-15)21-13-12-20-11-5-9-18(20)17-8-2-3-10-19-17;3-2(4,5)1(6)7/h2-4,6-8,10,14,18H,5,9,11-13H2,1H3;(H,6,7).
What are the key properties of 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid?
2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 396.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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