1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone

C14H17F3N2O2 — CID 126510014

IUPAC1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone
SMILESO=C(COC(F)(F)F)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)21-11-13(20)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyOMNDPDWZADOHQY-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.87
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone

1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone (PubChem CID 126510014) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone
PubChem CID126510014
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone
SMILESO=C(COC(F)(F)F)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)21-11-13(20)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyOMNDPDWZADOHQY-UHFFFAOYSA-N
XLogP1.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone (CID 126510014) is 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone is O=C(COC(F)(F)F)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone?
The InChIKey is OMNDPDWZADOHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)21-11-13(20)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone has a molecular weight of 302.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(trifluoromethoxy)ethanone is sourced from PubChem (CID 126510014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).