1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine

C13H14BrF3N2 — CID 11602445

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine
SMILESC=CC1CNCCN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H14BrF3N2/c1-2-10-8-18-5-6-19(10)12-4-3-9(7-11(12)14)13(15,16)17/h2-4,7,10,18H,1,5-6,8H2
InChIKeyHTSNBWHIKCKJPQ-UHFFFAOYSA-N
MW335.17 g/mol
LogP3.43
Rot. Bonds2

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine

1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine (PubChem CID 11602445) has the molecular formula C13H14BrF3N2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine
PubChem CID11602445
Molecular FormulaC13H14BrF3N2
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine
SMILESC=CC1CNCCN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H14BrF3N2/c1-2-10-8-18-5-6-19(10)12-4-3-9(7-11(12)14)13(15,16)17/h2-4,7,10,18H,1,5-6,8H2
InChIKeyHTSNBWHIKCKJPQ-UHFFFAOYSA-N
XLogP3.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine (CID 11602445) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine is C=CC1CNCCN1c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine?
The InChIKey is HTSNBWHIKCKJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2/c1-2-10-8-18-5-6-19(10)12-4-3-9(7-11(12)14)13(15,16)17/h2-4,7,10,18H,1,5-6,8H2.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine?
1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine has a molecular weight of 335.17 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine is sourced from PubChem (CID 11602445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).