3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

C12H14ClF3N4 — CID 134789142

IUPAC3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1cc(Cl)ncn1)C2
InChIInChI=1S/C12H14ClF3N4/c13-10-3-11(18-7-17-10)19-4-8-1-2-9(5-19)20(8)6-12(14,15)16/h3,7-9H,1-2,4-6H2
InChIKeyADRFBCRBSBLPTC-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.35
Rot. Bonds2

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

3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134789142) has the molecular formula C12H14ClF3N4 and a molecular weight of 306.72 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134789142
Molecular FormulaC12H14ClF3N4
Molecular Weight306.72 g/mol
Exact Mass306.09
IUPAC Name3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1cc(Cl)ncn1)C2
InChIInChI=1S/C12H14ClF3N4/c13-10-3-11(18-7-17-10)19-4-8-1-2-9(5-19)20(8)6-12(14,15)16/h3,7-9H,1-2,4-6H2
InChIKeyADRFBCRBSBLPTC-UHFFFAOYSA-N
XLogP2.35
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134789142) is 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)CN1C2CCC1CN(c1cc(Cl)ncn1)C2.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is ADRFBCRBSBLPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4/c13-10-3-11(18-7-17-10)19-4-8-1-2-9(5-19)20(8)6-12(14,15)16/h3,7-9H,1-2,4-6H2.
What are the key properties of 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 306.72 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134789142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).