1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride

C16H23BrClF3N2O — CID 171165588

IUPAC1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22BrF3N2O.ClH/c1-11(2)9-14(22-7-5-21-6-8-22)13-10-12(17)3-4-15(13)23-16(18,19)20;/h3-4,10-11,14,21H,5-9H2,1-2H3;1H/t14-;/m0./s1
InChIKeyLEZKLHDVINPXFS-UQKRIMTDSA-N
MW431.72 g/mol
LogP4.76
Rot. Bonds5

About 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171165588) has the molecular formula C16H23BrClF3N2O and a molecular weight of 431.72 g/mol. Its IUPAC name is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
PubChem CID171165588
Molecular FormulaC16H23BrClF3N2O
Molecular Weight431.72 g/mol
Exact Mass430.06
IUPAC Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22BrF3N2O.ClH/c1-11(2)9-14(22-7-5-21-6-8-22)13-10-12(17)3-4-15(13)23-16(18,19)20;/h3-4,10-11,14,21H,5-9H2,1-2H3;1H/t14-;/m0./s1
InChIKeyLEZKLHDVINPXFS-UQKRIMTDSA-N
XLogP4.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.72
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171165667
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171170877
(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
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171279399
(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174559
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride (CID 171165588) is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride is CC(C)C[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The InChIKey is LEZKLHDVINPXFS-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22BrF3N2O.ClH/c1-11(2)9-14(22-7-5-21-6-8-22)13-10-12(17)3-4-15(13)23-16(18,19)20;/h3-4,10-11,14,21H,5-9H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride?
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 431.72 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171165588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).