(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol

C15H20BrF3N2O2 — CID 171174559

IUPAC(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H20BrF3N2O2/c16-11-3-4-14(23-15(17,18)19)12(10-11)13(2-1-9-22)21-7-5-20-6-8-21/h3-4,10,13,20,22H,1-2,5-9H2/t13-/m0/s1
InChIKeyLXXUTWLILFNEPZ-ZDUSSCGKSA-N
MW397.24 g/mol
LogP3.07
Rot. Bonds6

About (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol

(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol (PubChem CID 171174559) has the molecular formula C15H20BrF3N2O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol.

Molecular Properties

Compound Name(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol
PubChem CID171174559
Molecular FormulaC15H20BrF3N2O2
Molecular Weight397.24 g/mol
Exact Mass396.07
IUPAC Name(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H20BrF3N2O2/c16-11-3-4-14(23-15(17,18)19)12(10-11)13(2-1-9-22)21-7-5-20-6-8-21/h3-4,10,13,20,22H,1-2,5-9H2/t13-/m0/s1
InChIKeyLXXUTWLILFNEPZ-ZDUSSCGKSA-N
XLogP3.07
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-fluoropropyl]piperazine
CID 171165667
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
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-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171279399
(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173831
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588
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
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279381

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol?
The IUPAC name of (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol (CID 171174559) is (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol.
What is the SMILES notation for (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol?
The canonical SMILES for (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol is OCCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.
What is the InChIKey of (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol?
The InChIKey is LXXUTWLILFNEPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BrF3N2O2/c16-11-3-4-14(23-15(17,18)19)12(10-11)13(2-1-9-22)21-7-5-20-6-8-21/h3-4,10,13,20,22H,1-2,5-9H2/t13-/m0/s1.
What are the key properties of (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol?
(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol has a molecular weight of 397.24 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol is sourced from PubChem (CID 171174559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).