2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile

C17H16FN3 — CID 103912442

IUPAC2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2cccc(C#N)c2F)c2ccccc21
InChIInChI=1S/C17H16FN3/c1-20-9-10-21(16-8-3-2-7-15(16)20)12-14-6-4-5-13(11-19)17(14)18/h2-8H,9-10,12H2,1H3
InChIKeyLVDDYQNANJQWRP-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.15
Rot. Bonds2

About 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile

2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile (PubChem CID 103912442) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
PubChem CID103912442
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2cccc(C#N)c2F)c2ccccc21
InChIInChI=1S/C17H16FN3/c1-20-9-10-21(16-8-3-2-7-15(16)20)12-14-6-4-5-13(11-19)17(14)18/h2-8H,9-10,12H2,1H3
InChIKeyLVDDYQNANJQWRP-UHFFFAOYSA-N
XLogP3.15
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 114481209
3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107115073
2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol
CID 115958889
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
CID 103886041
5-fluoro-2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline
CID 64769987
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-fluoro-3-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 107119035
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
2-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)acetonitrile
CID 84776377
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile (CID 103912442) is 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile is CN1CCN(Cc2cccc(C#N)c2F)c2ccccc21.
What is the InChIKey of 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The InChIKey is LVDDYQNANJQWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-20-9-10-21(16-8-3-2-7-15(16)20)12-14-6-4-5-13(11-19)17(14)18/h2-8H,9-10,12H2,1H3.
What are the key properties of 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile?
2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile has a molecular weight of 281.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103912442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).