1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride

C17H27Cl2F3N2O2 — CID 171304667

IUPAC1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cc(OC(F)(F)F)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25F3N2O2.2ClH/c1-4-12(2)16(22-9-7-21-8-10-22)14-11-13(24-17(18,19)20)5-6-15(14)23-3;;/h5-6,11-12,16,21H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m1../s1
InChIKeyRHEGTJGKWGZTDG-OVGNOAHWSA-N
MW419.32 g/mol
LogP4.43
Rot. Bonds6

About 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171304667) has the molecular formula C17H27Cl2F3N2O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171304667
Molecular FormulaC17H27Cl2F3N2O2
Molecular Weight419.32 g/mol
Exact Mass418.14
IUPAC Name1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cc(OC(F)(F)F)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25F3N2O2.2ClH/c1-4-12(2)16(22-9-7-21-8-10-22)14-11-13(24-17(18,19)20)5-6-15(14)23-3;;/h5-6,11-12,16,21H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m1../s1
InChIKeyRHEGTJGKWGZTDG-OVGNOAHWSA-N
XLogP4.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305433
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304949
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279670
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171225
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304943
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171284340
(3R)-2,2-difluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180267
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171327
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932
(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174639
(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173831

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride (CID 171304667) is 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@H](c1cc(OC(F)(F)F)ccc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is RHEGTJGKWGZTDG-OVGNOAHWSA-N. The full InChI is InChI=1S/C17H25F3N2O2.2ClH/c1-4-12(2)16(22-9-7-21-8-10-22)14-11-13(24-17(18,19)20)5-6-15(14)23-3;;/h5-6,11-12,16,21H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 419.32 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).