1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C16H25Cl2F3N2O2 — CID 171303982

IUPAC1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCCOc1ccc([C@@H](CC(F)(F)F)N2CCNCC2)cc1OC.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-3-23-14-5-4-12(10-15(14)22-2)13(11-16(17,18)19)21-8-6-20-7-9-21;;/h4-5,10,13,20H,3,6-9,11H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyGAYKBKPBXASMLD-FFXKMJQXSA-N
MW405.29 g/mol
LogP3.84
Rot. Bonds6

About 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171303982) has the molecular formula C16H25Cl2F3N2O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
PubChem CID171303982
Molecular FormulaC16H25Cl2F3N2O2
Molecular Weight405.29 g/mol
Exact Mass404.12
IUPAC Name1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCCOc1ccc([C@@H](CC(F)(F)F)N2CCNCC2)cc1OC.Cl.Cl
InChIInChI=1S/C16H23F3N2O2.2ClH/c1-3-23-14-5-4-12(10-15(14)22-2)13(11-16(17,18)19)21-8-6-20-7-9-21;;/h4-5,10,13,20H,3,6-9,11H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyGAYKBKPBXASMLD-FFXKMJQXSA-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-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171303090
1-[(1R)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 171172681
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
CID 171163041
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171303982) is 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is CCOc1ccc([C@@H](CC(F)(F)F)N2CCNCC2)cc1OC.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The InChIKey is GAYKBKPBXASMLD-FFXKMJQXSA-N. The full InChI is InChI=1S/C16H23F3N2O2.2ClH/c1-3-23-14-5-4-12(10-15(14)22-2)13(11-16(17,18)19)21-8-6-20-7-9-21;;/h4-5,10,13,20H,3,6-9,11H2,1-2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]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-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).