1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile

C15H16FN3 — CID 103994118

IUPAC1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C15H16FN3/c1-15(11-18)4-6-19(7-5-15)10-13-8-14(16)3-2-12(13)9-17/h2-3,8H,4-7,10H2,1H3
InChIKeyGSGOXHIDHKLZRT-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.82
Rot. Bonds2

About 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile

1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 103994118) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
PubChem CID103994118
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C15H16FN3/c1-15(11-18)4-6-19(7-5-15)10-13-8-14(16)3-2-12(13)9-17/h2-3,8H,4-7,10H2,1H3
InChIKeyGSGOXHIDHKLZRT-UHFFFAOYSA-N
XLogP2.82
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.82
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-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994039
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760887
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 75426436
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile (CID 103994118) is 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(Cc2cc(F)ccc2C#N)CC1.
What is the InChIKey of 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is GSGOXHIDHKLZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c1-15(11-18)4-6-19(7-5-15)10-13-8-14(16)3-2-12(13)9-17/h2-3,8H,4-7,10H2,1H3.
What are the key properties of 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 103994118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).