(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine

C13H16ClF3N2 — CID 120839203

IUPAC(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2/c1-9-7-18-2-3-19(9)8-10-4-11(13(15,16)17)6-12(14)5-10/h4-6,9,18H,2-3,7-8H2,1H3/t9-/m0/s1
InChIKeyGLKIFQMWQIFYLY-VIFPVBQESA-N
MW292.73 g/mol
LogP3.15
Rot. Bonds2

About (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine

(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine (PubChem CID 120839203) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
PubChem CID120839203
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2/c1-9-7-18-2-3-19(9)8-10-4-11(13(15,16)17)6-12(14)5-10/h4-6,9,18H,2-3,7-8H2,1H3/t9-/m0/s1
InChIKeyGLKIFQMWQIFYLY-VIFPVBQESA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine;hydrochloride
CID 120839392
(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 95656913
3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 23155130
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120846483
1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine
CID 120708063
(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
CID 82705581
(2S)-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 82756317
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
(2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine
CID 95212131
1-[(4-iodophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916408
(2R,6S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine
CID 150641792

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine?
The IUPAC name of (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine (CID 120839203) is (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine is C[C@H]1CNCCN1Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine?
The InChIKey is GLKIFQMWQIFYLY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClF3N2/c1-9-7-18-2-3-19(9)8-10-4-11(13(15,16)17)6-12(14)5-10/h4-6,9,18H,2-3,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine?
(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine has a molecular weight of 292.73 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine is sourced from PubChem (CID 120839203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).