3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile

C15H19ClFN3 — CID 117045115

IUPAC3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCc1cc(Cl)c(CN2CCN(CCC#N)CC2)cc1F
InChIInChI=1S/C15H19ClFN3/c1-12-9-14(16)13(10-15(12)17)11-20-7-5-19(6-8-20)4-2-3-18/h9-10H,2,4-8,11H2,1H3
InChIKeyWPDZFOQAIOYPMS-UHFFFAOYSA-N
MW295.79 g/mol
LogP2.82
Rot. Bonds4

About 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile

3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 117045115) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID117045115
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCc1cc(Cl)c(CN2CCN(CCC#N)CC2)cc1F
InChIInChI=1S/C15H19ClFN3/c1-12-9-14(16)13(10-15(12)17)11-20-7-5-19(6-8-20)4-2-3-18/h9-10H,2,4-8,11H2,1H3
InChIKeyWPDZFOQAIOYPMS-UHFFFAOYSA-N
XLogP2.82
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]ethanamine
CID 117045111
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856451
[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]morpholin-2-yl]methanol
CID 117045082
2-[1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]ethanamine
CID 117045104
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
CID 51075570
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115130338
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propanenitrile
CID 22397534
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8966713

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile (CID 117045115) is 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile is Cc1cc(Cl)c(CN2CCN(CCC#N)CC2)cc1F.
What is the InChIKey of 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is WPDZFOQAIOYPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-12-9-14(16)13(10-15(12)17)11-20-7-5-19(6-8-20)4-2-3-18/h9-10H,2,4-8,11H2,1H3.
What are the key properties of 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 295.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 117045115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).