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

C17H26ClF3N2O2 — CID 171166884

IUPAC1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)ccc1OC.Cl
InChIInChI=1S/C17H25F3N2O2.ClH/c1-3-24-16-12-13(4-5-15(16)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;1H/t14-;/m0./s1
InChIKeyPURMPIREFAOOQA-UQKRIMTDSA-N
MW382.85 g/mol
LogP3.80
Rot. Bonds7

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

1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171166884) has the molecular formula C17H26ClF3N2O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171166884
Molecular FormulaC17H26ClF3N2O2
Molecular Weight382.85 g/mol
Exact Mass382.16
IUPAC Name1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)ccc1OC.Cl
InChIInChI=1S/C17H25F3N2O2.ClH/c1-3-24-16-12-13(4-5-15(16)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;1H/t14-;/m0./s1
InChIKeyPURMPIREFAOOQA-UQKRIMTDSA-N
XLogP3.80
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
CID 171172530
2-ethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168746
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172152
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
CID 171167255
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
CID 3285664

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171166884) is 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is CCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)ccc1OC.Cl.
What is the InChIKey of 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is PURMPIREFAOOQA-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H25F3N2O2.ClH/c1-3-24-16-12-13(4-5-15(16)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;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 382.85 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171166884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).