3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile

C15H19FN2 — CID 55040035

IUPAC3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1CCCN(Cc2cc(C#N)ccc2F)C1C
InChIInChI=1S/C15H19FN2/c1-11-4-3-7-18(12(11)2)10-14-8-13(9-17)5-6-15(14)16/h5-6,8,11-12H,3-4,7,10H2,1-2H3
InChIKeyLNWRSGKRXDGYLU-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.32
Rot. Bonds2

About 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile

3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 55040035) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID55040035
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1CCCN(Cc2cc(C#N)ccc2F)C1C
InChIInChI=1S/C15H19FN2/c1-11-4-3-7-18(12(11)2)10-14-8-13(9-17)5-6-15(14)16/h5-6,8,11-12H,3-4,7,10H2,1-2H3
InChIKeyLNWRSGKRXDGYLU-UHFFFAOYSA-N
XLogP3.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile
CID 113425611
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067272
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 63256041
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 86953348
3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 43184956
4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 100704961
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile (CID 55040035) is 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile is CC1CCCN(Cc2cc(C#N)ccc2F)C1C.
What is the InChIKey of 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is LNWRSGKRXDGYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-11-4-3-7-18(12(11)2)10-14-8-13(9-17)5-6-15(14)16/h5-6,8,11-12H,3-4,7,10H2,1-2H3.
What are the key properties of 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 55040035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).