1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine

C13H19F3N2 — CID 170025811

IUPAC1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
SMILESCN1CCN(CC2C=CC(C(F)(F)F)=CC2)CC1
InChIInChI=1S/C13H19F3N2/c1-17-6-8-18(9-7-17)10-11-2-4-12(5-3-11)13(14,15)16/h2,4-5,11H,3,6-10H2,1H3
InChIKeyKPEZCLPRXYWJRY-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.30
Rot. Bonds2

About 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine

1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine (PubChem CID 170025811) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
PubChem CID170025811
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
SMILESCN1CCN(CC2C=CC(C(F)(F)F)=CC2)CC1
InChIInChI=1S/C13H19F3N2/c1-17-6-8-18(9-7-17)10-11-2-4-12(5-3-11)13(14,15)16/h2,4-5,11H,3,6-10H2,1H3
InChIKeyKPEZCLPRXYWJRY-UHFFFAOYSA-N
XLogP2.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine (CID 170025811) is 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine is CN1CCN(CC2C=CC(C(F)(F)F)=CC2)CC1.
What is the InChIKey of 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The InChIKey is KPEZCLPRXYWJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-17-6-8-18(9-7-17)10-11-2-4-12(5-3-11)13(14,15)16/h2,4-5,11H,3,6-10H2,1H3.
What are the key properties of 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine has a molecular weight of 260.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 170025811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).