1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C16H25Cl2F3N2O2 — CID 171303391

IUPAC1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCOc1ccc(OC)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-22-12-3-4-15(23-2)13(11-12)14(5-6-16(17,18)19)21-9-7-20-8-10-21;;/h3-4,11,14,20H,5-10H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyVNEXYMMKWVFTDC-FMOMHUKBSA-N
MW405.29 g/mol
LogP3.84
Rot. Bonds6

About 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171303391) has the molecular formula C16H25Cl2F3N2O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171303391
Molecular FormulaC16H25Cl2F3N2O2
Molecular Weight405.29 g/mol
Exact Mass404.12
IUPAC Name1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCOc1ccc(OC)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-22-12-3-4-15(23-2)13(11-12)14(5-6-16(17,18)19)21-9-7-20-8-10-21;;/h3-4,11,14,20H,5-10H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyVNEXYMMKWVFTDC-FMOMHUKBSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
1-[(1S)-1-(2,5-dimethoxyphenyl)-4-methylpentyl]piperazine
CID 171309939
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1R)-1-(2,5-dimethoxyphenyl)pentyl]piperazine
CID 171307438
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681
1-[(1S)-1-(2,5-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171274130
(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
1-[(1R)-4,4,4-trifluoro-1-(6-methoxynaphthalen-2-yl)butyl]piperazine;hydrochloride
CID 171168427

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171303391) is 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is COc1ccc(OC)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is VNEXYMMKWVFTDC-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H23F3N2O2.2ClH/c1-22-12-3-4-15(23-2)13(11-12)14(5-6-16(17,18)19)21-9-7-20-8-10-21;;/h3-4,11,14,20H,5-10H2,1-2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 405.29 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).