1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride

C15H22BrCl2F3N2O — CID 171279394

IUPAC1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20BrF3N2O.2ClH/c1-2-3-13(21-8-6-20-7-9-21)12-10-11(16)4-5-14(12)22-15(17,18)19;;/h4-5,10,13,20H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyPAMOYPDCVNDZFM-GXKRWWSZSA-N
MW454.16 g/mol
LogP4.94
Rot. Bonds5

About 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride (PubChem CID 171279394) has the molecular formula C15H22BrCl2F3N2O and a molecular weight of 454.16 g/mol. Its IUPAC name is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
PubChem CID171279394
Molecular FormulaC15H22BrCl2F3N2O
Molecular Weight454.16 g/mol
Exact Mass452.02
IUPAC Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20BrF3N2O.2ClH/c1-2-3-13(21-8-6-20-7-9-21)12-10-11(16)4-5-14(12)22-15(17,18)19;;/h4-5,10,13,20H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyPAMOYPDCVNDZFM-GXKRWWSZSA-N
XLogP4.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]propyl]piperazine
CID 171170884
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588
1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171278491
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-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine
CID 171165619
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279401
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171170877

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride (CID 171279394) is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride is CCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride?
The InChIKey is PAMOYPDCVNDZFM-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H20BrF3N2O.2ClH/c1-2-3-13(21-8-6-20-7-9-21)12-10-11(16)4-5-14(12)22-15(17,18)19;;/h4-5,10,13,20H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride?
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride has a molecular weight of 454.16 g/mol, XLogP of 4.94, 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]butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).