3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

C12H15F3N4 — CID 134790425

IUPAC3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1cncnc1)C2
InChIInChI=1S/C12H15F3N4/c13-12(14,15)7-19-9-1-2-10(19)6-18(5-9)11-3-16-8-17-4-11/h3-4,8-10H,1-2,5-7H2
InChIKeyOYDGCEBCQFQGNU-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.69
Rot. Bonds2

About 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134790425) has the molecular formula C12H15F3N4 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134790425
Molecular FormulaC12H15F3N4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC Name3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1cncnc1)C2
InChIInChI=1S/C12H15F3N4/c13-12(14,15)7-19-9-1-2-10(19)6-18(5-9)11-3-16-8-17-4-11/h3-4,8-10H,1-2,5-7H2
InChIKeyOYDGCEBCQFQGNU-UHFFFAOYSA-N
XLogP1.69
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134790425) is 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)CN1C2CCC1CN(c1cncnc1)C2.
What is the InChIKey of 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is OYDGCEBCQFQGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4/c13-12(14,15)7-19-9-1-2-10(19)6-18(5-9)11-3-16-8-17-4-11/h3-4,8-10H,1-2,5-7H2.
What are the key properties of 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 272.27 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134790425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).