5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine

C20H21F3N2 — CID 123772241

IUPAC5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESFc1cccc(F)c1C1NC2CCN(Cc3ccccc3)CC2C1F
InChIInChI=1S/C20H21F3N2/c21-15-7-4-8-16(22)18(15)20-19(23)14-12-25(10-9-17(14)24-20)11-13-5-2-1-3-6-13/h1-8,14,17,19-20,24H,9-12H2
InChIKeyYFKMARFGCKXFOK-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.84
Rot. Bonds3

About 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine

5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (PubChem CID 123772241) has the molecular formula C20H21F3N2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
PubChem CID123772241
Molecular FormulaC20H21F3N2
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESFc1cccc(F)c1C1NC2CCN(Cc3ccccc3)CC2C1F
InChIInChI=1S/C20H21F3N2/c21-15-7-4-8-16(22)18(15)20-19(23)14-12-25(10-9-17(14)24-20)11-13-5-2-1-3-6-13/h1-8,14,17,19-20,24H,9-12H2
InChIKeyYFKMARFGCKXFOK-UHFFFAOYSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The IUPAC name of 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (CID 123772241) is 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is Fc1cccc(F)c1C1NC2CCN(Cc3ccccc3)CC2C1F.
What is the InChIKey of 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The InChIKey is YFKMARFGCKXFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2/c21-15-7-4-8-16(22)18(15)20-19(23)14-12-25(10-9-17(14)24-20)11-13-5-2-1-3-6-13/h1-8,14,17,19-20,24H,9-12H2.
What are the key properties of 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine has a molecular weight of 346.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 123772241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).