1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

C16H22ClF3N2O2 — CID 171163637

IUPAC1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(Cl)c1OC
InChIInChI=1S/C16H22ClF3N2O2/c1-23-13-4-3-11(14(17)15(13)24-2)12(5-6-16(18,19)20)22-9-7-21-8-10-22/h3-4,12,21H,5-10H2,1-2H3/t12-/m0/s1
InChIKeyRUVSSUJUESGPMZ-LBPRGKRZSA-N
MW366.81 g/mol
LogP3.65
Rot. Bonds6

About 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171163637) has the molecular formula C16H22ClF3N2O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171163637
Molecular FormulaC16H22ClF3N2O2
Molecular Weight366.81 g/mol
Exact Mass366.13
IUPAC Name1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(Cl)c1OC
InChIInChI=1S/C16H22ClF3N2O2/c1-23-13-4-3-11(14(17)15(13)24-2)12(5-6-16(18,19)20)22-9-7-21-8-10-22/h3-4,12,21H,5-10H2,1-2H3/t12-/m0/s1
InChIKeyRUVSSUJUESGPMZ-LBPRGKRZSA-N
XLogP3.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentyl]piperazine
CID 171308877
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178940
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171288007
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
CID 171172693
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302479
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171163637) is 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is COc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(Cl)c1OC.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is RUVSSUJUESGPMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22ClF3N2O2/c1-23-13-4-3-11(14(17)15(13)24-2)12(5-6-16(18,19)20)22-9-7-21-8-10-22/h3-4,12,21H,5-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 366.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171163637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).