6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane

C12H14F3N3 — CID 162745533

IUPAC6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1ncc(CC2CC3(CNC3)C2)cn1
InChIInChI=1S/C12H14F3N3/c13-12(14,15)10-17-4-9(5-18-10)1-8-2-11(3-8)6-16-7-11/h4-5,8,16H,1-3,6-7H2
InChIKeyVWTMEXCCJLIDJX-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.04
Rot. Bonds2

About 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane

6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane (PubChem CID 162745533) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane
PubChem CID162745533
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1ncc(CC2CC3(CNC3)C2)cn1
InChIInChI=1S/C12H14F3N3/c13-12(14,15)10-17-4-9(5-18-10)1-8-2-11(3-8)6-16-7-11/h4-5,8,16H,1-3,6-7H2
InChIKeyVWTMEXCCJLIDJX-UHFFFAOYSA-N
XLogP2.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane (CID 162745533) is 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane is FC(F)(F)c1ncc(CC2CC3(CNC3)C2)cn1.
What is the InChIKey of 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane?
The InChIKey is VWTMEXCCJLIDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c13-12(14,15)10-17-4-9(5-18-10)1-8-2-11(3-8)6-16-7-11/h4-5,8,16H,1-3,6-7H2.
What are the key properties of 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane?
6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane has a molecular weight of 257.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 162745533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).