1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C19H18F3N3O4 — CID 8922263

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)14-2-1-3-17(12-14)29-13-18(26)24-10-8-23(9-11-24)15-4-6-16(7-5-15)25(27)28/h1-7,12H,8-11,13H2
InChIKeyVRPCXLICHHDRTG-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 8922263) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID8922263
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)14-2-1-3-17(12-14)29-13-18(26)24-10-8-23(9-11-24)15-4-6-16(7-5-15)25(27)28/h1-7,12H,8-11,13H2
InChIKeyVRPCXLICHHDRTG-UHFFFAOYSA-N
XLogP3.34
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 8922263) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is VRPCXLICHHDRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c20-19(21,22)14-2-1-3-17(12-14)29-13-18(26)24-10-8-23(9-11-24)15-4-6-16(7-5-15)25(27)28/h1-7,12H,8-11,13H2.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 409.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 8922263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).