1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

C13H17Cl2F3N2O — CID 171177902

IUPAC1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCOc1ccc(Cl)cc1[C@H](N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C13H16ClF3N2O.ClH/c1-20-11-3-2-9(14)8-10(11)12(13(15,16)17)19-6-4-18-5-7-19;/h2-3,8,12,18H,4-7H2,1H3;1H/t12-;/m0./s1
InChIKeyWYEGUSISFHGSLC-YDALLXLXSA-N
MW345.19 g/mol
LogP3.28
Rot. Bonds3

About 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (PubChem CID 171177902) has the molecular formula C13H17Cl2F3N2O and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
PubChem CID171177902
Molecular FormulaC13H17Cl2F3N2O
Molecular Weight345.19 g/mol
Exact Mass344.07
IUPAC Name1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCOc1ccc(Cl)cc1[C@H](N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C13H16ClF3N2O.ClH/c1-20-11-3-2-9(14)8-10(11)12(13(15,16)17)19-6-4-18-5-7-19;/h2-3,8,12,18H,4-7H2,1H3;1H/t12-;/m0./s1
InChIKeyWYEGUSISFHGSLC-YDALLXLXSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181830
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171288007
1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
CID 92754399
1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965
1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171177581
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179102
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287381
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171176606

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (CID 171177902) is 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is COc1ccc(Cl)cc1[C@H](N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The InChIKey is WYEGUSISFHGSLC-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16ClF3N2O.ClH/c1-20-11-3-2-9(14)8-10(11)12(13(15,16)17)19-6-4-18-5-7-19;/h2-3,8,12,18H,4-7H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride has a molecular weight of 345.19 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171177902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).