1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride

C15H20BrCl2F3N2 — CID 171291593

IUPAC1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H18BrF3N2.2ClH/c1-2-3-14(21-8-6-20-7-9-21)12-10-11(15(17,18)19)4-5-13(12)16;;/h2,4-5,10,14,20H,1,3,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyRHOJEQWUPXWQJB-FMOMHUKBSA-N
MW436.14 g/mol
LogP4.83
Rot. Bonds4

About 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride (PubChem CID 171291593) has the molecular formula C15H20BrCl2F3N2 and a molecular weight of 436.14 g/mol. Its IUPAC name is 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
PubChem CID171291593
Molecular FormulaC15H20BrCl2F3N2
Molecular Weight436.14 g/mol
Exact Mass434.01
IUPAC Name1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H18BrF3N2.2ClH/c1-2-3-14(21-8-6-20-7-9-21)12-10-11(15(17,18)19)4-5-13(12)16;;/h2,4-5,10,14,20H,1,3,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyRHOJEQWUPXWQJB-FMOMHUKBSA-N
XLogP4.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.14
LogP ≤ 54.83
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-[(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-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292774
1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171284372
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170574
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309239
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311001
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride
CID 171167114
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171285468

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride (CID 171291593) is 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The InChIKey is RHOJEQWUPXWQJB-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H18BrF3N2.2ClH/c1-2-3-14(21-8-6-20-7-9-21)12-10-11(15(17,18)19)4-5-13(12)16;;/h2,4-5,10,14,20H,1,3,6-9H2;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride has a molecular weight of 436.14 g/mol, XLogP of 4.83, 4 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]but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).