2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride

C15H22Cl2FN3 — CID 171293640

IUPAC2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
SMILESCCC[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20FN3.2ClH/c1-2-3-15(19-8-6-18-7-9-19)12-4-5-14(16)13(10-12)11-17;;/h4-5,10,15,18H,2-3,6-9H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyHNMMVTQFCXVOPM-QCUBGVIVSA-N
MW334.27 g/mol
LogP3.29
Rot. Bonds4

About 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride

2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride (PubChem CID 171293640) has the molecular formula C15H22Cl2FN3 and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
PubChem CID171293640
Molecular FormulaC15H22Cl2FN3
Molecular Weight334.27 g/mol
Exact Mass333.12
IUPAC Name2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
SMILESCCC[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20FN3.2ClH/c1-2-3-15(19-8-6-18-7-9-19)12-4-5-14(16)13(10-12)11-17;;/h4-5,10,15,18H,2-3,6-9H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyHNMMVTQFCXVOPM-QCUBGVIVSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189217
5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171307021
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171281020
1-[(1R)-1-(3-chloro-4-fluorophenyl)butyl]piperazine;hydrochloride
CID 171168852
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171301062
3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171287624
1-[(1R)-1-(4-bromo-3-fluorophenyl)butyl]piperazine
CID 171168943
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile
CID 171190177
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride (CID 171293640) is 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride is CCC[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride?
The InChIKey is HNMMVTQFCXVOPM-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H20FN3.2ClH/c1-2-3-15(19-8-6-18-7-9-19)12-4-5-14(16)13(10-12)11-17;;/h4-5,10,15,18H,2-3,6-9H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride?
2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride has a molecular weight of 334.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171293640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).