1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine

C13H16ClF3N2 — CID 171177581

IUPAC1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
SMILESCc1cc(Cl)ccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H16ClF3N2/c1-9-8-10(14)2-3-11(9)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m0/s1
InChIKeyNVGYPKLRNMGSLJ-LBPRGKRZSA-N
MW292.73 g/mol
LogP3.16
Rot. Bonds2

About 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine

1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine (PubChem CID 171177581) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
PubChem CID171177581
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
SMILESCc1cc(Cl)ccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H16ClF3N2/c1-9-8-10(14)2-3-11(9)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m0/s1
InChIKeyNVGYPKLRNMGSLJ-LBPRGKRZSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179102
1-[(1R)-2,2,2-trifluoro-1-(4-fluoro-2-methylphenyl)ethyl]piperazine
CID 171178950
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171176606
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171177895
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177902
1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280306
1-[(1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178089
1-[(1R)-2,2,2-trifluoro-1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 171179703

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine (CID 171177581) is 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine is Cc1cc(Cl)ccc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine?
The InChIKey is NVGYPKLRNMGSLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClF3N2/c1-9-8-10(14)2-3-11(9)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine?
1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine has a molecular weight of 292.73 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine is sourced from PubChem (CID 171177581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).