3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile

C15H18FN3 — CID 102681313

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CN2CCCC3CNCC32)c1
InChIInChI=1S/C15H18FN3/c16-14-5-11(7-17)4-12(6-14)10-19-3-1-2-13-8-18-9-15(13)19/h4-6,13,15,18H,1-3,8-10H2
InChIKeyVKENUNBZFMZYHM-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.88
Rot. Bonds2

About 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile

3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile (PubChem CID 102681313) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile
PubChem CID102681313
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CN2CCCC3CNCC32)c1
InChIInChI=1S/C15H18FN3/c16-14-5-11(7-17)4-12(6-14)10-19-3-1-2-13-8-18-9-15(13)19/h4-6,13,15,18H,1-3,8-10H2
InChIKeyVKENUNBZFMZYHM-UHFFFAOYSA-N
XLogP1.88
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile with MolForge

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678143
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681551
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074
1-[(3-fluoro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681754
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 102957806
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile (CID 102681313) is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(CN2CCCC3CNCC32)c1.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile?
The InChIKey is VKENUNBZFMZYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c16-14-5-11(7-17)4-12(6-14)10-19-3-1-2-13-8-18-9-15(13)19/h4-6,13,15,18H,1-3,8-10H2.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile?
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile has a molecular weight of 259.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile is sourced from PubChem (CID 102681313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).