(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride

C17H26ClF3N2 — CID 170433724

IUPAC(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)NC[C@H]1C.Cl
InChIInChI=1S/C17H25F3N2.ClH/c1-11(2)16(22-10-12(3)21-9-13(22)4)14-5-7-15(8-6-14)17(18,19)20;/h5-8,11-13,16,21H,9-10H2,1-4H3;1H/t12-,13+,16?;/m0./s1
InChIKeyAFOAWCCXIBODHG-WXHDBQTKSA-N
MW350.86 g/mol
LogP4.51
Rot. Bonds3

About (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride

(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride (PubChem CID 170433724) has the molecular formula C17H26ClF3N2 and a molecular weight of 350.86 g/mol. Its IUPAC name is (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
PubChem CID170433724
Molecular FormulaC17H26ClF3N2
Molecular Weight350.86 g/mol
Exact Mass350.17
IUPAC Name(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)NC[C@H]1C.Cl
InChIInChI=1S/C17H25F3N2.ClH/c1-11(2)16(22-10-12(3)21-9-13(22)4)14-5-7-15(8-6-14)17(18,19)20;/h5-8,11-13,16,21H,9-10H2,1-4H3;1H/t12-,13+,16?;/m0./s1
InChIKeyAFOAWCCXIBODHG-WXHDBQTKSA-N
XLogP4.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride (CID 170433724) is (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride is CC(C)C(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)NC[C@H]1C.Cl.
What is the InChIKey of (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is AFOAWCCXIBODHG-WXHDBQTKSA-N. The full InChI is InChI=1S/C17H25F3N2.ClH/c1-11(2)16(22-10-12(3)21-9-13(22)4)14-5-7-15(8-6-14)17(18,19)20;/h5-8,11-13,16,21H,9-10H2,1-4H3;1H/t12-,13+,16?;/m0./s1.
What are the key properties of (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 350.86 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 170433724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).