3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile

C15H19FN2 — CID 43184956

IUPAC3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1CCCC(C)N1Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H19FN2/c1-11-4-3-5-12(2)18(11)10-14-8-13(9-17)6-7-15(14)16/h6-8,11-12H,3-5,10H2,1-2H3
InChIKeyWFCNQHBWVXNGSL-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.46
Rot. Bonds2

About 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile

3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 43184956) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID43184956
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1CCCC(C)N1Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H19FN2/c1-11-4-3-5-12(2)18(11)10-14-8-13(9-17)6-7-15(14)16/h6-8,11-12H,3-5,10H2,1-2H3
InChIKeyWFCNQHBWVXNGSL-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 83137192
4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile
CID 43179956
4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 79507329
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile (CID 43184956) is 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile is CC1CCCC(C)N1Cc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is WFCNQHBWVXNGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-11-4-3-5-12(2)18(11)10-14-8-13(9-17)6-7-15(14)16/h6-8,11-12H,3-5,10H2,1-2H3.
What are the key properties of 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 43184956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).