1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride

C14H18BrCl2F3N2 — CID 171291588

IUPAC1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H16BrF3N2.2ClH/c1-2-13(20-7-5-19-6-8-20)11-9-10(14(16,17)18)3-4-12(11)15;;/h2-4,9,13,19H,1,5-8H2;2*1H/t13-;;/m1../s1
InChIKeyFGODAHKAYPPPHZ-FFXKMJQXSA-N
MW422.12 g/mol
LogP4.44
Rot. Bonds3

About 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride

1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171291588) has the molecular formula C14H18BrCl2F3N2 and a molecular weight of 422.12 g/mol. Its IUPAC name is 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
PubChem CID171291588
Molecular FormulaC14H18BrCl2F3N2
Molecular Weight422.12 g/mol
Exact Mass420.00
IUPAC Name1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H16BrF3N2.2ClH/c1-2-13(20-7-5-19-6-8-20)11-9-10(14(16,17)18)3-4-12(11)15;;/h2-4,9,13,19H,1,5-8H2;2*1H/t13-;;/m1../s1
InChIKeyFGODAHKAYPPPHZ-FFXKMJQXSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 54.44
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-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171299039
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171280542
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171170647
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170551
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171165215
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171278983
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
CID 171291596
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170574
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171166065
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171179897

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride (CID 171291588) is 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride is C=C[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is FGODAHKAYPPPHZ-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H16BrF3N2.2ClH/c1-2-13(20-7-5-19-6-8-20)11-9-10(14(16,17)18)3-4-12(11)15;;/h2-4,9,13,19H,1,5-8H2;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 422.12 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).