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

C13H14BrF3N2 — CID 69512942

IUPAC(2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine
SMILESC=C[C@H]1CNCCN1C2=C(C=C(C=C2)C(F)(F)F)Br
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/t10-/m0/s1
InChIKeyHTSNBWHIKCKJPQ-JTQLQIEISA-N
MW335.16 g/mol
LogP3.60
Rot. Bonds2

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

(2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine (PubChem CID 69512942) has the molecular formula C13H14BrF3N2 and a molecular weight of 335.16 g/mol. Its IUPAC name is (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine.

Molecular Properties

Compound Name(2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine
PubChem CID69512942
Molecular FormulaC13H14BrF3N2
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name(2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine
SMILESC=C[C@H]1CNCCN1C2=C(C=C(C=C2)C(F)(F)F)Br
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/t10-/m0/s1
InChIKeyHTSNBWHIKCKJPQ-JTQLQIEISA-N
XLogP3.60
TPSA15.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity322

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine?
The IUPAC name of (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine (CID 69512942) is (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine.
What is the SMILES notation for (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine?
The canonical SMILES for (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine is C=C[C@H]1CNCCN1C2=C(C=C(C=C2)C(F)(F)F)Br.
What is the InChIKey of (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine?
The InChIKey is HTSNBWHIKCKJPQ-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine?
(2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine has a molecular weight of 335.16 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethenylpiperazine is sourced from PubChem (CID 69512942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).