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

C12H15ClF3N3O — CID 90411835

IUPAC2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.FC(F)(F)c1ccnc(OCC2CC3CCC2N3)n1
InChIInChI=1S/C12H14F3N3O.ClH/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;1H
InChIKeyNLVDYVALEPSHRA-UHFFFAOYSA-N
MW309.72 g/mol
LogP2.44
Rot. Bonds3

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

2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 90411835) has the molecular formula C12H15ClF3N3O and a molecular weight of 309.72 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID90411835
Molecular FormulaC12H15ClF3N3O
Molecular Weight309.72 g/mol
Exact Mass309.09
IUPAC Name2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.FC(F)(F)c1ccnc(OCC2CC3CCC2N3)n1
InChIInChI=1S/C12H14F3N3O.ClH/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;1H
InChIKeyNLVDYVALEPSHRA-UHFFFAOYSA-N
XLogP2.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride with MolForge

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Related Compounds

CID 72004361
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CID 90413528
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CID 117604922
CID 117604922
CID 64585690
CID 64585690
CID 64585694
CID 64585694
CID 64585870
CID 64585870
CID 64585873
CID 64585873
CID 64585874
CID 64585874
CID 64585876
CID 64585876
CID 64911452
CID 64911452

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (CID 90411835) is 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is Cl.FC(F)(F)c1ccnc(OCC2CC3CCC2N3)n1.
What is the InChIKey of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is NLVDYVALEPSHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O.ClH/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;1H.
What are the key properties of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 309.72 g/mol, XLogP of 2.44, 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;hydrochloride is sourced from PubChem (CID 90411835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).