tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C13H19F2N3O2 — CID 138671815

IUPACtert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncn2CC(F)F)C1
InChIInChI=1S/C13H19F2N3O2/c1-13(2,3)20-12(19)17-5-4-10-9(6-17)16-8-18(10)7-11(14)15/h8,11H,4-7H2,1-3H3
InChIKeyONLXSSUNRHZCCA-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 138671815) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID138671815
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nametert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncn2CC(F)F)C1
InChIInChI=1S/C13H19F2N3O2/c1-13(2,3)20-12(19)17-5-4-10-9(6-17)16-8-18(10)7-11(14)15/h8,11H,4-7H2,1-3H3
InChIKeyONLXSSUNRHZCCA-UHFFFAOYSA-N
XLogP2.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 138671815) is tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncn2CC(F)F)C1.
What is the InChIKey of tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is ONLXSSUNRHZCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-13(2,3)20-12(19)17-5-4-10-9(6-17)16-8-18(10)7-11(14)15/h8,11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 138671815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).