5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride

C14H17Cl2FN4 — CID 171307021

IUPAC5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1
InChIInChI=1S/C14H15FN4.2ClH/c15-13-2-1-11(9-12(13)10-17)14(3-4-16)19-7-5-18-6-8-19;;/h1-2,9,14,18H,3,5-8H2;2*1H/t14-;;/m1../s1
InChIKeyFREWHKXDUKEMED-FMOMHUKBSA-N
MW331.22 g/mol
LogP2.40
Rot. Bonds3

About 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride

5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride (PubChem CID 171307021) has the molecular formula C14H17Cl2FN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
PubChem CID171307021
Molecular FormulaC14H17Cl2FN4
Molecular Weight331.22 g/mol
Exact Mass330.08
IUPAC Name5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1
InChIInChI=1S/C14H15FN4.2ClH/c15-13-2-1-11(9-12(13)10-17)14(3-4-16)19-7-5-18-6-8-19;;/h1-2,9,14,18H,3,5-8H2;2*1H/t14-;;/m1../s1
InChIKeyFREWHKXDUKEMED-FMOMHUKBSA-N
XLogP2.40
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171293640
2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189217
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171281020
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile
CID 171190177

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride?
The IUPAC name of 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride (CID 171307021) is 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride.
What is the SMILES notation for 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride?
The canonical SMILES for 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride is Cl.Cl.N#CC[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1.
What is the InChIKey of 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride?
The InChIKey is FREWHKXDUKEMED-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H15FN4.2ClH/c15-13-2-1-11(9-12(13)10-17)14(3-4-16)19-7-5-18-6-8-19;;/h1-2,9,14,18H,3,5-8H2;2*1H/t14-;;/m1../s1.
What are the key properties of 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride?
5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride has a molecular weight of 331.22 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride is sourced from PubChem (CID 171307021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).