4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile

C16H21FN2O — CID 102794953

IUPAC4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
SMILESCC1(C)CN(Cc2cc(F)ccc2C#N)CC(C)(C)O1
InChIInChI=1S/C16H21FN2O/c1-15(2)10-19(11-16(3,4)20-15)9-13-7-14(17)6-5-12(13)8-18/h5-7H,9-11H2,1-4H3
InChIKeySTTILHHMELMVSM-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.09
Rot. Bonds2

About 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile

4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile (PubChem CID 102794953) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
PubChem CID102794953
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
SMILESCC1(C)CN(Cc2cc(F)ccc2C#N)CC(C)(C)O1
InChIInChI=1S/C16H21FN2O/c1-15(2)10-19(11-16(3,4)20-15)9-13-7-14(17)6-5-12(13)8-18/h5-7H,9-11H2,1-4H3
InChIKeySTTILHHMELMVSM-UHFFFAOYSA-N
XLogP3.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760887
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907299
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909168
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile (CID 102794953) is 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile is CC1(C)CN(Cc2cc(F)ccc2C#N)CC(C)(C)O1.
What is the InChIKey of 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile?
The InChIKey is STTILHHMELMVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-15(2)10-19(11-16(3,4)20-15)9-13-7-14(17)6-5-12(13)8-18/h5-7H,9-11H2,1-4H3.
What are the key properties of 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile?
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile has a molecular weight of 276.35 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 102794953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).