6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride

C16H22Cl2FN3O — CID 171302271

IUPAC6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
SMILESC=CCC[C@H](c1ccc(F)c(C#N)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20FN3O.2ClH/c1-2-3-4-15(20-9-7-19-8-10-20)12-5-6-14(17)13(11-18)16(12)21;;/h2,5-6,15,19,21H,1,3-4,7-10H2;2*1H/t15-;;/m1../s1
InChIKeyRGRNOQAWHCVBHJ-QCUBGVIVSA-N
MW362.28 g/mol
LogP3.16
Rot. Bonds5

About 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride

6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride (PubChem CID 171302271) has the molecular formula C16H22Cl2FN3O and a molecular weight of 362.28 g/mol. Its IUPAC name is 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
PubChem CID171302271
Molecular FormulaC16H22Cl2FN3O
Molecular Weight362.28 g/mol
Exact Mass361.11
IUPAC Name6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
SMILESC=CCC[C@H](c1ccc(F)c(C#N)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20FN3O.2ClH/c1-2-3-4-15(20-9-7-19-8-10-20)12-5-6-14(17)13(11-18)16(12)21;;/h2,5-6,15,19,21H,1,3-4,7-10H2;2*1H/t15-;;/m1../s1
InChIKeyRGRNOQAWHCVBHJ-QCUBGVIVSA-N
XLogP3.16
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298512
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298112
2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299631
1-[(1S)-1-(2,5-difluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277062
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298551
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231
6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171302070
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
1-[(1R)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171289612

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The IUPAC name of 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride (CID 171302271) is 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The canonical SMILES for 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride is C=CCC[C@H](c1ccc(F)c(C#N)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The InChIKey is RGRNOQAWHCVBHJ-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H20FN3O.2ClH/c1-2-3-4-15(20-9-7-19-8-10-20)12-5-6-14(17)13(11-18)16(12)21;;/h2,5-6,15,19,21H,1,3-4,7-10H2;2*1H/t15-;;/m1../s1.
What are the key properties of 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride has a molecular weight of 362.28 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171302271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).