1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C23H29F3N2O — CID 14519620

IUPAC1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(C(C)C)c(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C23H29F3N2O/c1-17(2)21-8-7-18(3)15-22(21)29-14-13-27-9-11-28(12-10-27)20-6-4-5-19(16-20)23(24,25)26/h4-8,15-17H,9-14H2,1-3H3
InChIKeyFJSVETPBEHMIML-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.34
Rot. Bonds6

About 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 14519620) has the molecular formula C23H29F3N2O and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID14519620
Molecular FormulaC23H29F3N2O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(C(C)C)c(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C23H29F3N2O/c1-17(2)21-8-7-18(3)15-22(21)29-14-13-27-9-11-28(12-10-27)20-6-4-5-19(16-20)23(24,25)26/h4-8,15-17H,9-14H2,1-3H3
InChIKeyFJSVETPBEHMIML-UHFFFAOYSA-N
XLogP5.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 10361439
CID 10361439
CID 10385977
CID 10385977
CID 54598062
CID 54598062
CID 10091187
CID 10091187
CID 23276578
CID 23276578
CID 192639
CID 192639
CID 10021562
CID 10021562
CID 10025711
CID 10025711
CID 10025712
CID 10025712
CID 10342773
CID 10342773
CID 1067896
CID 1067896
CID 10247330
CID 10247330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 14519620) is 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is Cc1ccc(C(C)C)c(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is FJSVETPBEHMIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O/c1-17(2)21-8-7-18(3)15-22(21)29-14-13-27-9-11-28(12-10-27)20-6-4-5-19(16-20)23(24,25)26/h4-8,15-17H,9-14H2,1-3H3.
What are the key properties of 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 406.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 14519620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).