5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile

C14H18FN3 — CID 103865064

IUPAC5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC1CN(Cc2ccc(F)c(C#N)c2)CCN1C
InChIInChI=1S/C14H18FN3/c1-11-9-18(6-5-17(11)2)10-12-3-4-14(15)13(7-12)8-16/h3-4,7,11H,5-6,9-10H2,1-2H3
InChIKeyDBNVADXTBSIETB-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.83
Rot. Bonds2

About 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile

5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 103865064) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID103865064
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC1CN(Cc2ccc(F)c(C#N)c2)CCN1C
InChIInChI=1S/C14H18FN3/c1-11-9-18(6-5-17(11)2)10-12-3-4-14(15)13(7-12)8-16/h3-4,7,11H,5-6,9-10H2,1-2H3
InChIKeyDBNVADXTBSIETB-UHFFFAOYSA-N
XLogP1.83
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile
CID 107881727
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
(2S)-4-[[3-(3-cyano-4-fluorophenyl)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 68892390
2-fluoro-5-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]benzonitrile
CID 102978174
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128987189
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-methylaniline
CID 63621067
4-[(3,4-dimethylpiperazin-1-yl)methyl]-2-methylaniline
CID 63621224

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile (CID 103865064) is 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile is CC1CN(Cc2ccc(F)c(C#N)c2)CCN1C.
What is the InChIKey of 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is DBNVADXTBSIETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-11-9-18(6-5-17(11)2)10-12-3-4-14(15)13(7-12)8-16/h3-4,7,11H,5-6,9-10H2,1-2H3.
What are the key properties of 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103865064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).