1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine

C17H25F3N2O2 — CID 171167191

IUPAC1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C17H25F3N2O2/c1-3-24-15-5-4-13(12-16(15)23-2)14(6-7-17(18,19)20)22-10-8-21-9-11-22/h4-5,12,14,21H,3,6-11H2,1-2H3/t14-/m0/s1
InChIKeyGTRIOLQRJGGDBY-AWEZNQCLSA-N
MW346.39 g/mol
LogP3.38
Rot. Bonds7

About 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171167191) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171167191
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Name1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C17H25F3N2O2/c1-3-24-15-5-4-13(12-16(15)23-2)14(6-7-17(18,19)20)22-10-8-21-9-11-22/h4-5,12,14,21H,3,6-11H2,1-2H3/t14-/m0/s1
InChIKeyGTRIOLQRJGGDBY-AWEZNQCLSA-N
XLogP3.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220
2-ethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168746
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172152
1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
CID 171167255
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
CID 171172530

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171167191) is 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine is CCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1OC.
What is the InChIKey of 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is GTRIOLQRJGGDBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-3-24-15-5-4-13(12-16(15)23-2)14(6-7-17(18,19)20)22-10-8-21-9-11-22/h4-5,12,14,21H,3,6-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 346.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171167191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).