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

C12H15Cl4F3N2 — CID 171287544

IUPAC1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C12H13Cl2F3N2.2ClH/c13-9-2-1-8(7-10(9)14)11(12(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,11,18H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeySAKOILNOHHOXLY-IDMXKUIJSA-N
MW386.07 g/mol
LogP4.35
Rot. Bonds2

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

1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171287544) has the molecular formula C12H15Cl4F3N2 and a molecular weight of 386.07 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171287544
Molecular FormulaC12H15Cl4F3N2
Molecular Weight386.07 g/mol
Exact Mass383.99
IUPAC Name1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C12H13Cl2F3N2.2ClH/c13-9-2-1-8(7-10(9)14)11(12(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,11,18H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeySAKOILNOHHOXLY-IDMXKUIJSA-N
XLogP4.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.07
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179093
4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178281
1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281979
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
1-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171277142
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171296146
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171283772
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171181589

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171287544) is 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is SAKOILNOHHOXLY-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H13Cl2F3N2.2ClH/c13-9-2-1-8(7-10(9)14)11(12(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,11,18H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 386.07 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171287544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).