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

C12H14BrF3N4 — CID 134787412

IUPAC3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1ncc(Br)cn1)C2
InChIInChI=1S/C12H14BrF3N4/c13-8-3-17-11(18-4-8)19-5-9-1-2-10(6-19)20(9)7-12(14,15)16/h3-4,9-10H,1-2,5-7H2
InChIKeyIYKVOYPACUTONT-UHFFFAOYSA-N
MW351.17 g/mol
LogP2.45
Rot. Bonds2

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

3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134787412) has the molecular formula C12H14BrF3N4 and a molecular weight of 351.17 g/mol. Its IUPAC name is 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134787412
Molecular FormulaC12H14BrF3N4
Molecular Weight351.17 g/mol
Exact Mass350.04
IUPAC Name3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1ncc(Br)cn1)C2
InChIInChI=1S/C12H14BrF3N4/c13-8-3-17-11(18-4-8)19-5-9-1-2-10(6-19)20(9)7-12(14,15)16/h3-4,9-10H,1-2,5-7H2
InChIKeyIYKVOYPACUTONT-UHFFFAOYSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134787412) is 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)CN1C2CCC1CN(c1ncc(Br)cn1)C2.
What is the InChIKey of 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is IYKVOYPACUTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N4/c13-8-3-17-11(18-4-8)19-5-9-1-2-10(6-19)20(9)7-12(14,15)16/h3-4,9-10H,1-2,5-7H2.
What are the key properties of 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 351.17 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134787412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).