5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile

C16H19FN4 — CID 107881011

IUPAC5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
SMILESCC(C)(C#N)N1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H19FN4/c1-16(2,12-19)21-7-5-20(6-8-21)11-13-3-4-15(17)14(9-13)10-18/h3-4,9H,5-8,11H2,1-2H3
InChIKeyNJVWUUKBJPRXKI-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.12
Rot. Bonds3

About 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile

5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 107881011) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID107881011
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
SMILESCC(C)(C#N)N1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H19FN4/c1-16(2,12-19)21-7-5-20(6-8-21)11-13-3-4-15(17)14(9-13)10-18/h3-4,9H,5-8,11H2,1-2H3
InChIKeyNJVWUUKBJPRXKI-UHFFFAOYSA-N
XLogP2.12
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 63340295
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60702946
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 103758445
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile (CID 107881011) is 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile is CC(C)(C#N)N1CCN(Cc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is NJVWUUKBJPRXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4/c1-16(2,12-19)21-7-5-20(6-8-21)11-13-3-4-15(17)14(9-13)10-18/h3-4,9H,5-8,11H2,1-2H3.
What are the key properties of 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile?
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 286.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107881011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).