1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine

C14H18BrFN2 — CID 171163917

IUPAC1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C14H18BrFN2/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16/h2-3,5-6,13,17H,1,4,7-10H2/t13-/m0/s1
InChIKeyZIJVJHCIOUKWMI-ZDUSSCGKSA-N
MW313.21 g/mol
LogP3.11
Rot. Bonds4

About 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine

1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine (PubChem CID 171163917) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
PubChem CID171163917
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C14H18BrFN2/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16/h2-3,5-6,13,17H,1,4,7-10H2/t13-/m0/s1
InChIKeyZIJVJHCIOUKWMI-ZDUSSCGKSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171276688
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175772
1-[(1S)-1-(3-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171276706
1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine
CID 171169438
1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171165572
1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171276705
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171289332
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine
CID 171276374

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine (CID 171163917) is 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine is C=CC[C@@H](c1cccc(Br)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine?
The InChIKey is ZIJVJHCIOUKWMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16/h2-3,5-6,13,17H,1,4,7-10H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine?
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine has a molecular weight of 313.21 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171163917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).