4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

C13H11F2N3O2 — CID 50965642

IUPAC4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
SMILESFC1(F)Oc2cccc(C3NCCc4[nH]cnc43)c2O1
InChIInChI=1S/C13H11F2N3O2/c14-13(15)19-9-3-1-2-7(12(9)20-13)10-11-8(4-5-16-10)17-6-18-11/h1-3,6,10,16H,4-5H2,(H,17,18)
InChIKeyKCGOYYXXOXWEDY-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.97
Rot. Bonds1

About 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (PubChem CID 50965642) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
PubChem CID50965642
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
SMILESFC1(F)Oc2cccc(C3NCCc4[nH]cnc43)c2O1
InChIInChI=1S/C13H11F2N3O2/c14-13(15)19-9-3-1-2-7(12(9)20-13)10-11-8(4-5-16-10)17-6-18-11/h1-3,6,10,16H,4-5H2,(H,17,18)
InChIKeyKCGOYYXXOXWEDY-UHFFFAOYSA-N
XLogP1.97
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (CID 50965642) is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine is FC1(F)Oc2cccc(C3NCCc4[nH]cnc43)c2O1.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine?
The InChIKey is KCGOYYXXOXWEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c14-13(15)19-9-3-1-2-7(12(9)20-13)10-11-8(4-5-16-10)17-6-18-11/h1-3,6,10,16H,4-5H2,(H,17,18).
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine has a molecular weight of 279.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 50965642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).