1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine

C14H16BrF3N2 — CID 171165187

IUPAC1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H16BrF3N2/c1-2-13(20-5-3-19-4-6-20)10-7-11(14(16,17)18)9-12(15)8-10/h2,7-9,13,19H,1,3-6H2/t13-/m0/s1
InChIKeyMVFDFFFXFQEXPL-ZDUSSCGKSA-N
MW349.19 g/mol
LogP3.60
Rot. Bonds3

About 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine

1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine (PubChem CID 171165187) has the molecular formula C14H16BrF3N2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
PubChem CID171165187
Molecular FormulaC14H16BrF3N2
Molecular Weight349.19 g/mol
Exact Mass348.04
IUPAC Name1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H16BrF3N2/c1-2-13(20-5-3-19-4-6-20)10-7-11(14(16,17)18)9-12(15)8-10/h2,7-9,13,19H,1,3-6H2/t13-/m0/s1
InChIKeyMVFDFFFXFQEXPL-ZDUSSCGKSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.60
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-[3-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170628
4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
CID 171299398
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171165211
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171291584
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171169179
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171165086
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171280542
(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174495
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171166065

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine (CID 171165187) is 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine is C=C[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The InChIKey is MVFDFFFXFQEXPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16BrF3N2/c1-2-13(20-5-3-19-4-6-20)10-7-11(14(16,17)18)9-12(15)8-10/h2,7-9,13,19H,1,3-6H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine has a molecular weight of 349.19 g/mol, XLogP of 3.60, 3 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-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine is sourced from PubChem (CID 171165187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).