2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine

C13H16F2N2 — CID 123206718

IUPAC2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
SMILESFc1cccc(F)c1C1CC2CNCCC2N1
InChIInChI=1S/C13H16F2N2/c14-9-2-1-3-10(15)13(9)12-6-8-7-16-5-4-11(8)17-12/h1-3,8,11-12,16-17H,4-7H2
InChIKeyXHPNXJYPGLMACH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds1

About 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine

2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine (PubChem CID 123206718) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
PubChem CID123206718
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
SMILESFc1cccc(F)c1C1CC2CNCCC2N1
InChIInChI=1S/C13H16F2N2/c14-9-2-1-3-10(15)13(9)12-6-8-7-16-5-4-11(8)17-12/h1-3,8,11-12,16-17H,4-7H2
InChIKeyXHPNXJYPGLMACH-UHFFFAOYSA-N
XLogP1.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine (CID 123206718) is 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine is Fc1cccc(F)c1C1CC2CNCCC2N1.
What is the InChIKey of 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is XHPNXJYPGLMACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2/c14-9-2-1-3-10(15)13(9)12-6-8-7-16-5-4-11(8)17-12/h1-3,8,11-12,16-17H,4-7H2.
What are the key properties of 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 238.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 123206718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).