1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride

C16H25Cl2F3N2O2 — CID 171284357

IUPAC1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1ccc(OC(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-3-4-14(21-9-7-20-8-10-21)13-6-5-12(11-15(13)22-2)23-16(17,18)19;;/h5-6,11,14,20H,3-4,7-10H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyGYHITSOPOKBLKH-UTLKBRERSA-N
MW405.29 g/mol
LogP4.18
Rot. Bonds6

About 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride

1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride (PubChem CID 171284357) has the molecular formula C16H25Cl2F3N2O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
PubChem CID171284357
Molecular FormulaC16H25Cl2F3N2O2
Molecular Weight405.29 g/mol
Exact Mass404.12
IUPAC Name1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1ccc(OC(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-3-4-14(21-9-7-20-8-10-21)13-6-5-12(11-15(13)22-2)23-16(17,18)19;;/h5-6,11,14,20H,3-4,7-10H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyGYHITSOPOKBLKH-UTLKBRERSA-N
XLogP4.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171284340
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171168021
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304949
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173831
1-[(1S)-1-(2,4-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308814
(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174639
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine
CID 171168030
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
1-[(1R)-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171286917
1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296970

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride (CID 171284357) is 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride is CCC[C@@H](c1ccc(OC(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride?
The InChIKey is GYHITSOPOKBLKH-UTLKBRERSA-N. The full InChI is InChI=1S/C16H23F3N2O2.2ClH/c1-3-4-14(21-9-7-20-8-10-21)13-6-5-12(11-15(13)22-2)23-16(17,18)19;;/h5-6,11,14,20H,3-4,7-10H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride has a molecular weight of 405.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).