3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

C15H20F3N3 — CID 134791473

IUPAC3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCc1cc(C)nc(N2CC3CCC(C2)N3CC(F)(F)F)c1
InChIInChI=1S/C15H20F3N3/c1-10-5-11(2)19-14(6-10)20-7-12-3-4-13(8-20)21(12)9-15(16,17)18/h5-6,12-13H,3-4,7-9H2,1-2H3
InChIKeyXQCLPAAYCACQLO-UHFFFAOYSA-N
MW299.34 g/mol
LogP2.91
Rot. Bonds2

About 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134791473) has the molecular formula C15H20F3N3 and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134791473
Molecular FormulaC15H20F3N3
Molecular Weight299.34 g/mol
Exact Mass299.16
IUPAC Name3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCc1cc(C)nc(N2CC3CCC(C2)N3CC(F)(F)F)c1
InChIInChI=1S/C15H20F3N3/c1-10-5-11(2)19-14(6-10)20-7-12-3-4-13(8-20)21(12)9-15(16,17)18/h5-6,12-13H,3-4,7-9H2,1-2H3
InChIKeyXQCLPAAYCACQLO-UHFFFAOYSA-N
XLogP2.91
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134791473) is 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is Cc1cc(C)nc(N2CC3CCC(C2)N3CC(F)(F)F)c1.
What is the InChIKey of 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is XQCLPAAYCACQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3/c1-10-5-11(2)19-14(6-10)20-7-12-3-4-13(8-20)21(12)9-15(16,17)18/h5-6,12-13H,3-4,7-9H2,1-2H3.
What are the key properties of 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 299.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134791473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).