1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine

C17H24BrF3N2O — CID 171165619

IUPAC1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine
SMILESCCCC(C)[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C17H24BrF3N2O/c1-3-4-12(2)16(23-9-7-22-8-10-23)14-11-13(18)5-6-15(14)24-17(19,20)21/h5-6,11-12,16,22H,3-4,7-10H2,1-2H3/t12?,16-/m0/s1
InChIKeyTZIPURADKSNUKO-INSVYWFGSA-N
MW409.29 g/mol
LogP4.73
Rot. Bonds6

About 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine (PubChem CID 171165619) has the molecular formula C17H24BrF3N2O and a molecular weight of 409.29 g/mol. Its IUPAC name is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine
PubChem CID171165619
Molecular FormulaC17H24BrF3N2O
Molecular Weight409.29 g/mol
Exact Mass408.10
IUPAC Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine
SMILESCCCC(C)[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C17H24BrF3N2O/c1-3-4-12(2)16(23-9-7-22-8-10-23)14-11-13(18)5-6-15(14)24-17(19,20)21/h5-6,11-12,16,22H,3-4,7-10H2,1-2H3/t12?,16-/m0/s1
InChIKeyTZIPURADKSNUKO-INSVYWFGSA-N
XLogP4.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279381
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-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171170877
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
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171176741
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305433
(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174559

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine?
The IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine (CID 171165619) is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine is CCCC(C)[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine?
The InChIKey is TZIPURADKSNUKO-INSVYWFGSA-N. The full InChI is InChI=1S/C17H24BrF3N2O/c1-3-4-12(2)16(23-9-7-22-8-10-23)14-11-13(18)5-6-15(14)24-17(19,20)21/h5-6,11-12,16,22H,3-4,7-10H2,1-2H3/t12?,16-/m0/s1.
What are the key properties of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine?
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine has a molecular weight of 409.29 g/mol, XLogP of 4.73, 6 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]-2-methylpentyl]piperazine is sourced from PubChem (CID 171165619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).