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

C13H22F2N2 — CID 123637555

IUPAC2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
SMILESFC1(F)CCC(C2CC3CNCCC3N2)CC1
InChIInChI=1S/C13H22F2N2/c14-13(15)4-1-9(2-5-13)12-7-10-8-16-6-3-11(10)17-12/h9-12,16-17H,1-8H2
InChIKeyPDTWXCLNTMFSJA-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.15
Rot. Bonds1

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

2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine (PubChem CID 123637555) has the molecular formula C13H22F2N2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
PubChem CID123637555
Molecular FormulaC13H22F2N2
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
SMILESFC1(F)CCC(C2CC3CNCCC3N2)CC1
InChIInChI=1S/C13H22F2N2/c14-13(15)4-1-9(2-5-13)12-7-10-8-16-6-3-11(10)17-12/h9-12,16-17H,1-8H2
InChIKeyPDTWXCLNTMFSJA-UHFFFAOYSA-N
XLogP2.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine (CID 123637555) is 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine is FC1(F)CCC(C2CC3CNCCC3N2)CC1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is PDTWXCLNTMFSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2/c14-13(15)4-1-9(2-5-13)12-7-10-8-16-6-3-11(10)17-12/h9-12,16-17H,1-8H2.
What are the key properties of 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 244.33 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 123637555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).