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

C15H20BrFN2O — CID 171300592

IUPAC2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@H](c1ccc(F)c(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H20BrFN2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20/h3-4,13,18,20H,1,5-9H2,2H3/t13-/m1/s1
InChIKeyBVNHFIREHHOESS-CYBMUJFWSA-N
MW343.24 g/mol
LogP3.21
Rot. Bonds4

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

2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171300592) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171300592
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@H](c1ccc(F)c(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H20BrFN2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20/h3-4,13,18,20H,1,5-9H2,2H3/t13-/m1/s1
InChIKeyBVNHFIREHHOESS-CYBMUJFWSA-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-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298313
2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300992
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
2-bromo-3-fluoro-6-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300556
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298103
1-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298112
2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298153
1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171289562
1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300953

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (CID 171300592) is 2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is C=C(C)C[C@H](c1ccc(F)c(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is BVNHFIREHHOESS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20/h3-4,13,18,20H,1,5-9H2,2H3/t13-/m1/s1.
What are the key properties of 2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
2-bromo-3-fluoro-6-[(1R)-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-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171300592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).