3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C11H11ClF3N3O — CID 106768031

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1nc(Cl)cc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C11H11ClF3N3O/c12-8-3-9(17-10(16-8)11(13,14)15)18-4-6-1-2-7(5-18)19-6/h3,6-7H,1-2,4-5H2
InChIKeyMEXSROGTXPMAMJ-UHFFFAOYSA-N
MW293.68 g/mol
LogP2.52
Rot. Bonds1

About 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 106768031) has the molecular formula C11H11ClF3N3O and a molecular weight of 293.68 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID106768031
Molecular FormulaC11H11ClF3N3O
Molecular Weight293.68 g/mol
Exact Mass293.05
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1nc(Cl)cc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C11H11ClF3N3O/c12-8-3-9(17-10(16-8)11(13,14)15)18-4-6-1-2-7(5-18)19-6/h3,6-7H,1-2,4-5H2
InChIKeyMEXSROGTXPMAMJ-UHFFFAOYSA-N
XLogP2.52
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 106768031) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is FC(F)(F)c1nc(Cl)cc(N2CC3CCC(C2)O3)n1.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is MEXSROGTXPMAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O/c12-8-3-9(17-10(16-8)11(13,14)15)18-4-6-1-2-7(5-18)19-6/h3,6-7H,1-2,4-5H2.
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 293.68 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 106768031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).