2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride

C16H22Cl2FN3 — CID 171293650

IUPAC2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20FN3.2ClH/c1-12(2)9-16(20-7-5-19-6-8-20)13-3-4-15(17)14(10-13)11-18;;/h3-4,10,16,19H,1,5-9H2,2H3;2*1H/t16-;;/m1../s1
InChIKeyRYFISIXPYKXZMR-GGMCWBHBSA-N
MW346.28 g/mol
LogP3.45
Rot. Bonds4

About 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride

2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride (PubChem CID 171293650) has the molecular formula C16H22Cl2FN3 and a molecular weight of 346.28 g/mol. Its IUPAC name is 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
PubChem CID171293650
Molecular FormulaC16H22Cl2FN3
Molecular Weight346.28 g/mol
Exact Mass345.12
IUPAC Name2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20FN3.2ClH/c1-12(2)9-16(20-7-5-19-6-8-20)13-3-4-15(17)14(10-13)11-18;;/h3-4,10,16,19H,1,5-9H2,2H3;2*1H/t16-;;/m1../s1
InChIKeyRYFISIXPYKXZMR-GGMCWBHBSA-N
XLogP3.45
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171307021
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171298594
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171281020
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292740
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-(3-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285907
1-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride (CID 171293650) is 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride is C=C(C)C[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride?
The InChIKey is RYFISIXPYKXZMR-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H20FN3.2ClH/c1-12(2)9-16(20-7-5-19-6-8-20)13-3-4-15(17)14(10-13)11-18;;/h3-4,10,16,19H,1,5-9H2,2H3;2*1H/t16-;;/m1../s1.
What are the key properties of 2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride?
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride has a molecular weight of 346.28 g/mol, XLogP of 3.45, 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)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171293650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).