1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine

C13H17F3N2 — CID 70812559

IUPAC1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C)CC1
InChIInChI=1S/C13H17F3N2/c1-10-3-4-11(13(14,15)16)9-12(10)18-7-5-17(2)6-8-18/h3-4,9H,5-8H2,1-2H3
InChIKeyNJRUXPDIWDCMIT-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.77
Rot. Bonds1

About 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine

1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine (PubChem CID 70812559) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
PubChem CID70812559
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C)CC1
InChIInChI=1S/C13H17F3N2/c1-10-3-4-11(13(14,15)16)9-12(10)18-7-5-17(2)6-8-18/h3-4,9H,5-8H2,1-2H3
InChIKeyNJRUXPDIWDCMIT-UHFFFAOYSA-N
XLogP2.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine (CID 70812559) is 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine is Cc1ccc(C(F)(F)F)cc1N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine?
The InChIKey is NJRUXPDIWDCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-10-3-4-11(13(14,15)16)9-12(10)18-7-5-17(2)6-8-18/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine?
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine has a molecular weight of 258.29 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 70812559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).