1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

C13H17Cl2F3N2 — CID 171177438

IUPAC1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCc1cccc(Cl)c1[C@H](N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C13H16ClF3N2.ClH/c1-9-3-2-4-10(14)11(9)12(13(15,16)17)19-7-5-18-6-8-19;/h2-4,12,18H,5-8H2,1H3;1H/t12-;/m0./s1
InChIKeyAHUNJKNTHOLLMO-YDALLXLXSA-N
MW329.19 g/mol
LogP3.58
Rot. Bonds2

About 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (PubChem CID 171177438) has the molecular formula C13H17Cl2F3N2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
PubChem CID171177438
Molecular FormulaC13H17Cl2F3N2
Molecular Weight329.19 g/mol
Exact Mass328.07
IUPAC Name1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCc1cccc(Cl)c1[C@H](N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C13H16ClF3N2.ClH/c1-9-3-2-4-10(14)11(9)12(13(15,16)17)19-7-5-18-6-8-19;/h2-4,12,18H,5-8H2,1H3;1H/t12-;/m0./s1
InChIKeyAHUNJKNTHOLLMO-YDALLXLXSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177440
1-[(1R)-1-(2-chloro-6-methylphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172187
1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281979
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171283772
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200
1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280306
1-[(1R)-1-(2-chloro-6-methylphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171172193
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274073
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
(3R)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171179344
(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175992
1-[(1S)-1-(2-chloro-6-methylphenyl)-3-fluoropropyl]piperazine
CID 171166861

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (CID 171177438) is 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is Cc1cccc(Cl)c1[C@H](N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The InChIKey is AHUNJKNTHOLLMO-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16ClF3N2.ClH/c1-9-3-2-4-10(14)11(9)12(13(15,16)17)19-7-5-18-6-8-19;/h2-4,12,18H,5-8H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride has a molecular weight of 329.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171177438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).