2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane

C12H14F3N3O — CID 90411836

IUPAC2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccnc(OCC2CC3CCC2N3)n1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)10-3-4-16-11(18-10)19-6-7-5-8-1-2-9(7)17-8/h3-4,7-9,17H,1-2,5-6H2
InChIKeyZKKULMMOFIBGRK-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.01
Rot. Bonds3

About 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane

2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 90411836) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane
PubChem CID90411836
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccnc(OCC2CC3CCC2N3)n1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)10-3-4-16-11(18-10)19-6-7-5-8-1-2-9(7)17-8/h3-4,7-9,17H,1-2,5-6H2
InChIKeyZKKULMMOFIBGRK-UHFFFAOYSA-N
XLogP2.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane (CID 90411836) is 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane is FC(F)(F)c1ccnc(OCC2CC3CCC2N3)n1.
What is the InChIKey of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is ZKKULMMOFIBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)10-3-4-16-11(18-10)19-6-7-5-8-1-2-9(7)17-8/h3-4,7-9,17H,1-2,5-6H2.
What are the key properties of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane?
2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 273.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 90411836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).