3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile

C17H21FN2O — CID 103912390

IUPAC3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CN2CCC3(O)CCCCC3C2)c1F
InChIInChI=1S/C17H21FN2O/c18-16-13(10-19)4-3-5-14(16)11-20-9-8-17(21)7-2-1-6-15(17)12-20/h3-5,15,21H,1-2,6-9,11-12H2
InChIKeyJLAKJKKUSKFYQX-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.82
Rot. Bonds2

About 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile

3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile (PubChem CID 103912390) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile
PubChem CID103912390
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CN2CCC3(O)CCCCC3C2)c1F
InChIInChI=1S/C17H21FN2O/c18-16-13(10-19)4-3-5-14(16)11-20-9-8-17(21)7-2-1-6-15(17)12-20/h3-5,15,21H,1-2,6-9,11-12H2
InChIKeyJLAKJKKUSKFYQX-UHFFFAOYSA-N
XLogP2.82
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-4-fluorobenzonitrile
CID 81107909
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-5-fluorobenzonitrile
CID 81108061
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
2-[(2-nitrophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107766
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
2-fluoro-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103886136
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115965
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239

Frequently Asked Questions

What is the IUPAC name of 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile (CID 103912390) is 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CN2CCC3(O)CCCCC3C2)c1F.
What is the InChIKey of 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is JLAKJKKUSKFYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-16-13(10-19)4-3-5-14(16)11-20-9-8-17(21)7-2-1-6-15(17)12-20/h3-5,15,21H,1-2,6-9,11-12H2.
What are the key properties of 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile?
3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 288.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103912390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).