1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine

C13H16BrFN2 — CID 171169438

IUPAC1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@H](c1cccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C13H16BrFN2/c1-2-12(17-8-6-16-7-9-17)10-4-3-5-11(14)13(10)15/h2-5,12,16H,1,6-9H2/t12-/m1/s1
InChIKeyIHIZSSLXCTZEEV-GFCCVEGCSA-N
MW299.19 g/mol
LogP2.72
Rot. Bonds3

About 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine

1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine (PubChem CID 171169438) has the molecular formula C13H16BrFN2 and a molecular weight of 299.19 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine
PubChem CID171169438
Molecular FormulaC13H16BrFN2
Molecular Weight299.19 g/mol
Exact Mass298.05
IUPAC Name1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@H](c1cccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C13H16BrFN2/c1-2-12(17-8-6-16-7-9-17)10-4-3-5-11(14)13(10)15/h2-5,12,16H,1,6-9H2/t12-/m1/s1
InChIKeyIHIZSSLXCTZEEV-GFCCVEGCSA-N
XLogP2.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.72
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

2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171288588
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1R)-1-(2-fluorophenyl)prop-2-enyl]piperazine
CID 102231371
1-[(1R)-1-(2-bromo-4-fluorophenyl)prop-2-enyl]piperazine
CID 171168872
1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171276688
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539
1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
CID 131527981
2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131622980
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
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-naphthalen-1-ylprop-2-enyl]piperazine;dihydrochloride
CID 171294037

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine (CID 171169438) is 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine is C=C[C@H](c1cccc(Br)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine?
The InChIKey is IHIZSSLXCTZEEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrFN2/c1-2-12(17-8-6-16-7-9-17)10-4-3-5-11(14)13(10)15/h2-5,12,16H,1,6-9H2/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine?
1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine has a molecular weight of 299.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine is sourced from PubChem (CID 171169438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).