3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile

C17H21FN2 — CID 102726395

IUPAC3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H21FN2/c18-16-8-7-13(11-19)10-15(16)12-20-9-3-5-14-4-1-2-6-17(14)20/h7-8,10,14,17H,1-6,9,12H2/t14-,17-/m1/s1
InChIKeyXDAFLBJQNXQJCS-RHSMWYFYSA-N
MW272.37 g/mol
LogP3.85
Rot. Bonds2

About 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile

3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 102726395) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID102726395
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H21FN2/c18-16-8-7-13(11-19)10-15(16)12-20-9-3-5-14-4-1-2-6-17(14)20/h7-8,10,14,17H,1-6,9,12H2/t14-,17-/m1/s1
InChIKeyXDAFLBJQNXQJCS-RHSMWYFYSA-N
XLogP3.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile with MolForge

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Related Compounds

3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 100704961
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 63256041
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
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 86953348
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile (CID 102726395) is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN2CCC[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is XDAFLBJQNXQJCS-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21FN2/c18-16-8-7-13(11-19)10-15(16)12-20-9-3-5-14-4-1-2-6-17(14)20/h7-8,10,14,17H,1-6,9,12H2/t14-,17-/m1/s1.
What are the key properties of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 102726395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).