1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C14H20Cl3F3N2O2 — CID 171288007

IUPAC1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(Cl)c1OC.Cl.Cl
InChIInChI=1S/C14H18ClF3N2O2.2ClH/c1-21-10-4-3-9(11(15)12(10)22-2)13(14(16,17)18)20-7-5-19-6-8-20;;/h3-4,13,19H,5-8H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyBLPCGWNGYDCCIC-GXKRWWSZSA-N
MW411.68 g/mol
LogP3.71
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171288007) has the molecular formula C14H20Cl3F3N2O2 and a molecular weight of 411.68 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171288007
Molecular FormulaC14H20Cl3F3N2O2
Molecular Weight411.68 g/mol
Exact Mass410.05
IUPAC Name1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(Cl)c1OC.Cl.Cl
InChIInChI=1S/C14H18ClF3N2O2.2ClH/c1-21-10-4-3-9(11(15)12(10)22-2)13(14(16,17)18)20-7-5-19-6-8-20;;/h3-4,13,19H,5-8H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyBLPCGWNGYDCCIC-GXKRWWSZSA-N
XLogP3.71
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethyl]piperazine
CID 171177719
1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177902
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163637
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287381
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178940
1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176088
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
1-[(1S)-1-(4-methoxynaphthalen-1-yl)-2,2-dimethylpropyl]piperazine
CID 171284295
1-[(R)-(2-chloro-3,4-dimethoxyphenyl)-cyclopentylmethyl]piperazine
CID 171288017
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethyl]piperazine;hydrochloride
CID 171177750

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171288007) is 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is COc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(Cl)c1OC.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is BLPCGWNGYDCCIC-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2.2ClH/c1-21-10-4-3-9(11(15)12(10)22-2)13(14(16,17)18)20-7-5-19-6-8-20;;/h3-4,13,19H,5-8H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 411.68 g/mol, XLogP of 3.71, 4 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)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).