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

C16H21ClFN3 — CID 114849077

IUPAC2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H21ClFN3/c1-2-3-15(11-19)21-8-6-20(7-9-21)12-13-4-5-14(17)10-16(13)18/h4-5,10,15H,2-3,6-9,12H2,1H3
InChIKeyTUFSBKITPKGDQK-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.29
Rot. Bonds5

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

2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile (PubChem CID 114849077) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
PubChem CID114849077
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H21ClFN3/c1-2-3-15(11-19)21-8-6-20(7-9-21)12-13-4-5-14(17)10-16(13)18/h4-5,10,15H,2-3,6-9,12H2,1H3
InChIKeyTUFSBKITPKGDQK-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]butanenitrile
CID 114849075
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
CID 102616073
1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 114851225
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 63339610
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
CID 114860303
2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]pentanenitrile
CID 63339768
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
CID 114860278
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114849233
4-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropylmorpholine
CID 131930506
1-[(4-chloro-2-fluorophenyl)methyl]-3,3-diethylpiperazine
CID 114860293

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile (CID 114849077) is 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile?
The InChIKey is TUFSBKITPKGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-2-3-15(11-19)21-8-6-20(7-9-21)12-13-4-5-14(17)10-16(13)18/h4-5,10,15H,2-3,6-9,12H2,1H3.
What are the key properties of 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile?
2-[4-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 114849077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).