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

C14H18BrClF4N2O — CID 171165668

IUPAC1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17BrF4N2O.ClH/c15-10-1-2-13(22-14(17,18)19)11(9-10)12(3-4-16)21-7-5-20-6-8-21;/h1-2,9,12,20H,3-8H2;1H/t12-;/m0./s1
InChIKeyAGLCNGMPLUTJMJ-YDALLXLXSA-N
MW421.66 g/mol
LogP4.08
Rot. Bonds5

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

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride (PubChem CID 171165668) has the molecular formula C14H18BrClF4N2O and a molecular weight of 421.66 g/mol. Its IUPAC name is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
PubChem CID171165668
Molecular FormulaC14H18BrClF4N2O
Molecular Weight421.66 g/mol
Exact Mass420.02
IUPAC Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17BrF4N2O.ClH/c15-10-1-2-13(22-14(17,18)19)11(9-10)12(3-4-16)21-7-5-20-6-8-21;/h1-2,9,12,20H,3-8H2;1H/t12-;/m0./s1
InChIKeyAGLCNGMPLUTJMJ-YDALLXLXSA-N
XLogP4.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;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

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171165667
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
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]propyl]piperazine
CID 171170884
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
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 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride (CID 171165668) is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride?
The InChIKey is AGLCNGMPLUTJMJ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H17BrF4N2O.ClH/c15-10-1-2-13(22-14(17,18)19)11(9-10)12(3-4-16)21-7-5-20-6-8-21;/h1-2,9,12,20H,3-8H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride has a molecular weight of 421.66 g/mol, XLogP of 4.08, 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-fluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171165668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).