1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine

C13H16F3N3O — CID 80725346

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESFC(F)(F)c1nc2c(n1C1CC3CCC1O3)CCNC2
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)12-18-8-6-17-4-3-9(8)19(12)10-5-7-1-2-11(10)20-7/h7,10-11,17H,1-6H2
InChIKeyJVSKSAGIGQPEEU-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.04
Rot. Bonds1

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 80725346) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID80725346
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESFC(F)(F)c1nc2c(n1C1CC3CCC1O3)CCNC2
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)12-18-8-6-17-4-3-9(8)19(12)10-5-7-1-2-11(10)20-7/h7,10-11,17H,1-6H2
InChIKeyJVSKSAGIGQPEEU-UHFFFAOYSA-N
XLogP2.04
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-propyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 80731918
1-(2,3-dimethylcyclopentyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64921300
1-(2,3-dimethylcyclohexyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64858092
1-(3,5-dimethylcyclohexyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64857794
1-(1-cyclopropylpyrrolidin-3-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64859144
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 80720002
1-tert-butyl-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64857129
1-[(4-methylcyclohexyl)methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64856976
1-(2-methoxy-2-methylpropyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 104766222
1-(7-oxabicyclo[2.2.1]heptan-2-yl)piperazin-2-one
CID 80732803
1-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64859097
1-(2-phenylethyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64859077

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 80725346) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine is FC(F)(F)c1nc2c(n1C1CC3CCC1O3)CCNC2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is JVSKSAGIGQPEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)12-18-8-6-17-4-3-9(8)19(12)10-5-7-1-2-11(10)20-7/h7,10-11,17H,1-6H2.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 287.29 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 80725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).