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

C23H30ClF3N2O — CID 14519621

IUPAC1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCc1ccc(C(C)C)c(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.Cl
InChIInChI=1S/C23H29F3N2O.ClH/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;1H
InChIKeyUDGOXMWOHQZZHE-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.76
Rot. Bonds6

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

1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride (PubChem CID 14519621) has the molecular formula C23H30ClF3N2O and a molecular weight of 442.95 g/mol. Its IUPAC name is 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
PubChem CID14519621
Molecular FormulaC23H30ClF3N2O
Molecular Weight442.95 g/mol
Exact Mass442.20
IUPAC Name1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCc1ccc(C(C)C)c(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.Cl
InChIInChI=1S/C23H29F3N2O.ClH/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;1H
InChIKeyUDGOXMWOHQZZHE-UHFFFAOYSA-N
XLogP5.76
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride (CID 14519621) is 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride is Cc1ccc(C(C)C)c(OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.Cl.
What is the InChIKey of 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The InChIKey is UDGOXMWOHQZZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O.ClH/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;1H.
What are the key properties of 1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 5.76, 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;hydrochloride is sourced from PubChem (CID 14519621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).