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

C14H21Cl2F3N2O2 — CID 171287381

IUPAC1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(OC)c1.Cl.Cl
InChIInChI=1S/C14H19F3N2O2.2ClH/c1-20-10-3-4-11(12(9-10)21-2)13(14(15,16)17)19-7-5-18-6-8-19;;/h3-4,9,13,18H,5-8H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyWBTIVMIMEPTDPS-GXKRWWSZSA-N
MW377.23 g/mol
LogP3.06
Rot. Bonds4

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

1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171287381) has the molecular formula C14H21Cl2F3N2O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171287381
Molecular FormulaC14H21Cl2F3N2O2
Molecular Weight377.23 g/mol
Exact Mass376.09
IUPAC Name1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(OC)c1.Cl.Cl
InChIInChI=1S/C14H19F3N2O2.2ClH/c1-20-10-3-4-11(12(9-10)21-2)13(14(15,16)17)19-7-5-18-6-8-19;;/h3-4,9,13,18H,5-8H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyWBTIVMIMEPTDPS-GXKRWWSZSA-N
XLogP3.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176088
1-[(1R)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180130
1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176764
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179469
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175711
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine
CID 171168030
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177902
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171288007

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171287381) is 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is COc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(OC)c1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is WBTIVMIMEPTDPS-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H19F3N2O2.2ClH/c1-20-10-3-4-11(12(9-10)21-2)13(14(15,16)17)19-7-5-18-6-8-19;;/h3-4,9,13,18H,5-8H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 377.23 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171287381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).