1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

C13H17BrClF3N2 — CID 171170551

IUPAC1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl
InChIInChI=1S/C13H16BrF3N2.ClH/c1-9(19-6-4-18-5-7-19)11-8-10(13(15,16)17)2-3-12(11)14;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m1./s1
InChIKeyCMFJZIVIWGRPTL-SBSPUUFOSA-N
MW373.64 g/mol
LogP3.86
Rot. Bonds2

About 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171170551) has the molecular formula C13H17BrClF3N2 and a molecular weight of 373.64 g/mol. Its IUPAC name is 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171170551
Molecular FormulaC13H17BrClF3N2
Molecular Weight373.64 g/mol
Exact Mass372.02
IUPAC Name1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl
InChIInChI=1S/C13H16BrF3N2.ClH/c1-9(19-6-4-18-5-7-19)11-8-10(13(15,16)17)2-3-12(11)14;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m1./s1
InChIKeyCMFJZIVIWGRPTL-SBSPUUFOSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171166814
1-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171288485
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311001
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309239
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
CID 171291596
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171170551) is 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is C[C@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is CMFJZIVIWGRPTL-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H16BrF3N2.ClH/c1-9(19-6-4-18-5-7-19)11-8-10(13(15,16)17)2-3-12(11)14;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m1./s1.
What are the key properties of 1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 373.64 g/mol, XLogP of 3.86, 2 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]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171170551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).