(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H19BrClF3N2O2 — CID 171174572

IUPAC(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18BrF3N2O2.ClH/c15-10-1-2-13(22-14(16,17)18)11(9-10)12(3-8-21)20-6-4-19-5-7-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1
InChIKeySZAGPTVVSWOMPL-YDALLXLXSA-N
MW419.67 g/mol
LogP3.10
Rot. Bonds5

About (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174572) has the molecular formula C14H19BrClF3N2O2 and a molecular weight of 419.67 g/mol. Its IUPAC name is (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174572
Molecular FormulaC14H19BrClF3N2O2
Molecular Weight419.67 g/mol
Exact Mass418.03
IUPAC Name(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18BrF3N2O2.ClH/c15-10-1-2-13(22-14(16,17)18)11(9-10)12(3-8-21)20-6-4-19-5-7-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1
InChIKeySZAGPTVVSWOMPL-YDALLXLXSA-N
XLogP3.10
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174559
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-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171279399
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
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
(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174639
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 (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174572) is (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.
What is the InChIKey of (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is SZAGPTVVSWOMPL-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18BrF3N2O2.ClH/c15-10-1-2-13(22-14(16,17)18)11(9-10)12(3-8-21)20-6-4-19-5-7-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 419.67 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).