1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride

C22H28ClF3N2O2 — CID 171172530

IUPAC1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
SMILESCOc1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C22H27F3N2O2.ClH/c1-28-20-8-7-18(15-21(20)29-16-17-5-3-2-4-6-17)19(9-10-22(23,24)25)27-13-11-26-12-14-27;/h2-8,15,19,26H,9-14,16H2,1H3;1H/t19-;/m1./s1
InChIKeyJWCXIAXZUBJTKQ-FSRHSHDFSA-N
MW444.93 g/mol
LogP4.98
Rot. Bonds8

About 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride

1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride (PubChem CID 171172530) has the molecular formula C22H28ClF3N2O2 and a molecular weight of 444.93 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
PubChem CID171172530
Molecular FormulaC22H28ClF3N2O2
Molecular Weight444.93 g/mol
Exact Mass444.18
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
SMILESCOc1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C22H27F3N2O2.ClH/c1-28-20-8-7-18(15-21(20)29-16-17-5-3-2-4-6-17)19(9-10-22(23,24)25)27-13-11-26-12-14-27;/h2-8,15,19,26H,9-14,16H2,1H3;1H/t19-;/m1./s1
InChIKeyJWCXIAXZUBJTKQ-FSRHSHDFSA-N
XLogP4.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride with MolForge

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Related Compounds

1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172152
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
1-[(1R)-3-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propyl]piperazine
CID 171172841
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
(2S)-2-(4-methoxy-3-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 171183197
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172753
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)pentyl]piperazine
CID 171308355
(2R)-2-(3-methoxy-4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183658
1-[(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)hexyl]piperazine
CID 171309655
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
1-[(1R)-2,2,2-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine
CID 171181228

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride (CID 171172530) is 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride is COc1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OCc1ccccc1.Cl.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride?
The InChIKey is JWCXIAXZUBJTKQ-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H27F3N2O2.ClH/c1-28-20-8-7-18(15-21(20)29-16-17-5-3-2-4-6-17)19(9-10-22(23,24)25)27-13-11-26-12-14-27;/h2-8,15,19,26H,9-14,16H2,1H3;1H/t19-;/m1./s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride?
1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride has a molecular weight of 444.93 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171172530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).