1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C21H25F3N2O2 — CID 1067896

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC
InChIInChI=1S/C21H25F3N2O2/c1-3-28-20-13-16(7-8-19(20)27-2)15-25-9-11-26(12-10-25)18-6-4-5-17(14-18)21(22,23)24/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyARVFJHMNGZAGLN-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.43
Rot. Bonds6

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 1067896) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID1067896
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC
InChIInChI=1S/C21H25F3N2O2/c1-3-28-20-13-16(7-8-19(20)27-2)15-25-9-11-26(12-10-25)18-6-4-5-17(14-18)21(22,23)24/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyARVFJHMNGZAGLN-UHFFFAOYSA-N
XLogP4.43
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 1067896) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is ARVFJHMNGZAGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-3-28-20-13-16(7-8-19(20)27-2)15-25-9-11-26(12-10-25)18-6-4-5-17(14-18)21(22,23)24/h4-8,13-14H,3,9-12,15H2,1-2H3.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 394.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 1067896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).