4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride

C16H22Cl2FN3O — CID 171298594

IUPAC4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
SMILESC=C(C)C[C@@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20FN3O.2ClH/c1-11(2)9-14(20-7-5-19-6-8-20)15-12(10-18)3-4-13(17)16(15)21;;/h3-4,14,19,21H,1,5-9H2,2H3;2*1H/t14-;;/m0../s1
InChIKeyQRFFGDDRDBMOEC-UTLKBRERSA-N
MW362.28 g/mol
LogP3.16
Rot. Bonds4

About 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride

4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride (PubChem CID 171298594) has the molecular formula C16H22Cl2FN3O and a molecular weight of 362.28 g/mol. Its IUPAC name is 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
PubChem CID171298594
Molecular FormulaC16H22Cl2FN3O
Molecular Weight362.28 g/mol
Exact Mass361.11
IUPAC Name4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
SMILESC=C(C)C[C@@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20FN3O.2ClH/c1-11(2)9-14(20-7-5-19-6-8-20)15-12(10-18)3-4-13(17)16(15)21;;/h3-4,14,19,21H,1,5-9H2,2H3;2*1H/t14-;;/m0../s1
InChIKeyQRFFGDDRDBMOEC-UTLKBRERSA-N
XLogP3.16
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171301037
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171301062
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-3-hydroxybenzonitrile;dihydrochloride
CID 171298586
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 171301034
2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile
CID 171302112
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171301038
3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171297673
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292480
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171277712
2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300992

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride (CID 171298594) is 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride is C=C(C)C[C@@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride?
The InChIKey is QRFFGDDRDBMOEC-UTLKBRERSA-N. The full InChI is InChI=1S/C16H20FN3O.2ClH/c1-11(2)9-14(20-7-5-19-6-8-20)15-12(10-18)3-4-13(17)16(15)21;;/h3-4,14,19,21H,1,5-9H2,2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride?
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride has a molecular weight of 362.28 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171298594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).