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

C15H19ClFN3 — CID 114849075

IUPAC2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H19ClFN3/c1-2-14(10-18)20-7-5-19(6-8-20)11-12-3-4-13(16)9-15(12)17/h3-4,9,14H,2,5-8,11H2,1H3
InChIKeyBZJJDITXUWAYGQ-UHFFFAOYSA-N
MW295.79 g/mol
LogP2.90
Rot. Bonds4

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

2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile (PubChem CID 114849075) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
PubChem CID114849075
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H19ClFN3/c1-2-14(10-18)20-7-5-19(6-8-20)11-12-3-4-13(16)9-15(12)17/h3-4,9,14H,2,5-8,11H2,1H3
InChIKeyBZJJDITXUWAYGQ-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 63339610
2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
CID 63339171
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
CID 102616073
5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
CID 63343941
1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 114851225
2-[4-(2,2-difluoroethyl)piperazin-1-yl]butanenitrile
CID 55219345
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 65323423
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 63744844
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
CID 114860303
1-[(4-chloro-2-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 100689176

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile (CID 114849075) is 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile?
The InChIKey is BZJJDITXUWAYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-2-14(10-18)20-7-5-19(6-8-20)11-12-3-4-13(16)9-15(12)17/h3-4,9,14H,2,5-8,11H2,1H3.
What are the key properties of 2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile?
2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile has a molecular weight of 295.79 g/mol, XLogP of 2.90, 4 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]butanenitrile is sourced from PubChem (CID 114849075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).