2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile

C16H21FN2 — CID 103275030

IUPAC2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1CC(C)C(C)N(Cc2cccc(C#N)c2F)C1
InChIInChI=1S/C16H21FN2/c1-11-7-12(2)13(3)19(9-11)10-15-6-4-5-14(8-18)16(15)17/h4-6,11-13H,7,9-10H2,1-3H3
InChIKeyAXWLKOSMMLKYDD-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.56
Rot. Bonds2

About 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile

2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 103275030) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile
PubChem CID103275030
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1CC(C)C(C)N(Cc2cccc(C#N)c2F)C1
InChIInChI=1S/C16H21FN2/c1-11-7-12(2)13(3)19(9-11)10-15-6-4-5-14(8-18)16(15)17/h4-6,11-13H,7,9-10H2,1-3H3
InChIKeyAXWLKOSMMLKYDD-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 115644348
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 114593285
2-fluoro-N'-hydroxy-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 107117498
2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 114593257
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113256637
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
5-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 114593803
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
4-fluoro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenol
CID 103275846
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
CID 107115077

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile (CID 103275030) is 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile is CC1CC(C)C(C)N(Cc2cccc(C#N)c2F)C1.
What is the InChIKey of 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is AXWLKOSMMLKYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-11-7-12(2)13(3)19(9-11)10-15-6-4-5-14(8-18)16(15)17/h4-6,11-13H,7,9-10H2,1-3H3.
What are the key properties of 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile?
2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103275030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).