2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C15H22BrCl2FN2O — CID 171298112

IUPAC2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(F)c(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20BrFN2O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)11-5-6-12(17)14(16)15(11)20;;/h2,5-6,13,18,20H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1
InChIKeyIGYAWMFDNDGJMY-GXKRWWSZSA-N
MW416.16 g/mol
LogP4.05
Rot. Bonds5

About 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171298112) has the molecular formula C15H22BrCl2FN2O and a molecular weight of 416.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171298112
Molecular FormulaC15H22BrCl2FN2O
Molecular Weight416.16 g/mol
Exact Mass414.03
IUPAC Name2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(F)c(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20BrFN2O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)11-5-6-12(17)14(16)15(11)20;;/h2,5-6,13,18,20H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1
InChIKeyIGYAWMFDNDGJMY-GXKRWWSZSA-N
XLogP4.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.16
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171302271
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298103
2-bromo-3-fluoro-6-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300556
2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
1-[(1S)-1-(2,5-difluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277062
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine
CID 171274875
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171298112) is 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@@H](c1ccc(F)c(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is IGYAWMFDNDGJMY-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H20BrFN2O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)11-5-6-12(17)14(16)15(11)20;;/h2,5-6,13,18,20H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1.
What are the key properties of 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 416.16 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171298112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).