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

C13H17BrClF3N2O — CID 171170877

IUPAC1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C13H16BrF3N2O.ClH/c1-9(19-6-4-18-5-7-19)11-8-10(14)2-3-12(11)20-13(15,16)17;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m1./s1
InChIKeyXVZURZCPWFRJLW-SBSPUUFOSA-N
MW389.64 g/mol
LogP3.74
Rot. Bonds3

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

1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171170877) has the molecular formula C13H17BrClF3N2O and a molecular weight of 389.64 g/mol. Its IUPAC name is 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171170877
Molecular FormulaC13H17BrClF3N2O
Molecular Weight389.64 g/mol
Exact Mass388.02
IUPAC Name1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C13H16BrF3N2O.ClH/c1-9(19-6-4-18-5-7-19)11-8-10(14)2-3-12(11)20-13(15,16)17;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m1./s1
InChIKeyXVZURZCPWFRJLW-SBSPUUFOSA-N
XLogP3.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279381
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171176741
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279670
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine
CID 171165619
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171165667
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279401

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride (CID 171170877) is 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride is C[C@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is XVZURZCPWFRJLW-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H16BrF3N2O.ClH/c1-9(19-6-4-18-5-7-19)11-8-10(14)2-3-12(11)20-13(15,16)17;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m1./s1.
What are the key properties of 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride?
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 389.64 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171170877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).