2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile

C16H21ClFN3 — CID 102616073

IUPAC2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(Cc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C16H21ClFN3/c1-2-3-15(11-19)21-8-6-20(7-9-21)12-13-10-14(18)4-5-16(13)17/h4-5,10,15H,2-3,6-9,12H2,1H3
InChIKeyIGWBLQOXTXEHBL-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.29
Rot. Bonds5

About 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile

2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile (PubChem CID 102616073) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
PubChem CID102616073
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(Cc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C16H21ClFN3/c1-2-3-15(11-19)21-8-6-20(7-9-21)12-13-10-14(18)4-5-16(13)17/h4-5,10,15H,2-3,6-9,12H2,1H3
InChIKeyIGWBLQOXTXEHBL-UHFFFAOYSA-N
XLogP3.29
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
CID 114849077
2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 114849075
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103576941
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
3-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-chloroaniline
CID 62774579
2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile
CID 63337908
3-bromo-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620188
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
1-(azetidin-3-yl)-4-[(2-chloro-5-fluorophenyl)methyl]piperazine
CID 102616996
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 102616251
2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]pentanenitrile
CID 63339768
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
CID 63340834

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile (CID 102616073) is 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(Cc2cc(F)ccc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile?
The InChIKey is IGWBLQOXTXEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-2-3-15(11-19)21-8-6-20(7-9-21)12-13-10-14(18)4-5-16(13)17/h4-5,10,15H,2-3,6-9,12H2,1H3.
What are the key properties of 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile?
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile has a molecular weight of 309.82 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 102616073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).