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

C14H20BrCl2FN2O — CID 171297968

IUPAC6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1c(F)ccc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18BrFN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(15)14(13)19;;/h2,4-5,12,17,19H,1,3,6-9H2;2*1H/t12-;;/m0../s1
InChIKeyDFNJPXCQQUAJGQ-LTCKWSDVSA-N
MW402.14 g/mol
LogP3.66
Rot. Bonds4

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

6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171297968) has the molecular formula C14H20BrCl2FN2O and a molecular weight of 402.14 g/mol. Its IUPAC name is 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171297968
Molecular FormulaC14H20BrCl2FN2O
Molecular Weight402.14 g/mol
Exact Mass400.01
IUPAC Name6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1c(F)ccc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18BrFN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(15)14(13)19;;/h2,4-5,12,17,19H,1,3,6-9H2;2*1H/t12-;;/m0../s1
InChIKeyDFNJPXCQQUAJGQ-LTCKWSDVSA-N
XLogP3.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.14
LogP ≤ 53.66
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

3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297966
6-bromo-2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171300464
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol
CID 171299446
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171297968) is 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@@H](c1c(F)ccc(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is DFNJPXCQQUAJGQ-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H18BrFN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(15)14(13)19;;/h2,4-5,12,17,19H,1,3,6-9H2;2*1H/t12-;;/m0../s1.
What are the key properties of 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 402.14 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171297968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).