2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol

C15H20BrFN2O — CID 171298153

IUPAC2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H20BrFN2O/c1-10(2)7-14(19-5-3-18-4-6-19)12-8-11(17)9-13(16)15(12)20/h8-9,14,18,20H,1,3-7H2,2H3/t14-/m0/s1
InChIKeyCGRFTLITVGUEJB-AWEZNQCLSA-N
MW343.24 g/mol
LogP3.21
Rot. Bonds4

About 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol

2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171298153) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171298153
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H20BrFN2O/c1-10(2)7-14(19-5-3-18-4-6-19)12-8-11(17)9-13(16)15(12)20/h8-9,14,18,20H,1,3-7H2,2H3/t14-/m0/s1
InChIKeyCGRFTLITVGUEJB-AWEZNQCLSA-N
XLogP3.21
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.21
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-chloro-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299712
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171288509
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288510
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115
4-bromo-2-chloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300233
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171297673

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (CID 171298153) is 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is C=C(C)C[C@@H](c1cc(F)cc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is CGRFTLITVGUEJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-10(2)7-14(19-5-3-18-4-6-19)12-8-11(17)9-13(16)15(12)20/h8-9,14,18,20H,1,3-7H2,2H3/t14-/m0/s1.
What are the key properties of 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 343.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171298153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).