tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C12H16F3N3O2 — CID 69178595

IUPACtert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)[nH]c2C1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-7-8(6-18)17-9(16-7)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
InChIKeyAPOBQALSVCWHDF-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.72
Rot. Bonds

About tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 69178595) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID69178595
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nametert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)[nH]c2C1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-7-8(6-18)17-9(16-7)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
InChIKeyAPOBQALSVCWHDF-UHFFFAOYSA-N
XLogP2.72
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 69178595) is tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)[nH]c2C1.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is APOBQALSVCWHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-7-8(6-18)17-9(16-7)12(13,14)15/h4-6H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 69178595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).