2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine

C12H13Cl2F3N2O — CID 122142004

IUPAC2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine
SMILESCOC1CCN(c2nc(Cl)c(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H13Cl2F3N2O/c1-20-7-2-4-19(5-3-7)11-9(13)6-8(10(14)18-11)12(15,16)17/h6-7H,2-5H2,1H3
InChIKeyXJFBUARGWWDQLE-UHFFFAOYSA-N
MW329.15 g/mol
LogP4.02
Rot. Bonds2

About 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine

2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine (PubChem CID 122142004) has the molecular formula C12H13Cl2F3N2O and a molecular weight of 329.15 g/mol. Its IUPAC name is 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine
PubChem CID122142004
Molecular FormulaC12H13Cl2F3N2O
Molecular Weight329.15 g/mol
Exact Mass328.04
IUPAC Name2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine
SMILESCOC1CCN(c2nc(Cl)c(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H13Cl2F3N2O/c1-20-7-2-4-19(5-3-7)11-9(13)6-8(10(14)18-11)12(15,16)17/h6-7H,2-5H2,1H3
InChIKeyXJFBUARGWWDQLE-UHFFFAOYSA-N
XLogP4.02
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine?
The IUPAC name of 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine (CID 122142004) is 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine is COC1CCN(c2nc(Cl)c(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine?
The InChIKey is XJFBUARGWWDQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3N2O/c1-20-7-2-4-19(5-3-7)11-9(13)6-8(10(14)18-11)12(15,16)17/h6-7H,2-5H2,1H3.
What are the key properties of 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine?
2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine has a molecular weight of 329.15 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 122142004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).