2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone

C12H12F3N3O4 — CID 18783783

IUPAC2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2ccc(O)c([N+](=O)[O-])c2)CC1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O4/c13-12(14,15)11(20)17-5-3-16(4-6-17)8-1-2-10(19)9(7-8)18(21)22/h1-2,7,19H,3-6H2
InChIKeyAZRXYTHYYCKJDV-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.51
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 18783783) has the molecular formula C12H12F3N3O4 and a molecular weight of 319.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID18783783
Molecular FormulaC12H12F3N3O4
Molecular Weight319.24 g/mol
Exact Mass319.08
IUPAC Name2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2ccc(O)c([N+](=O)[O-])c2)CC1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O4/c13-12(14,15)11(20)17-5-3-16(4-6-17)8-1-2-10(19)9(7-8)18(21)22/h1-2,7,19H,3-6H2
InChIKeyAZRXYTHYYCKJDV-UHFFFAOYSA-N
XLogP1.51
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Hydroxy-3-nitrophenyl)acetamide
CID 3322389
Acetamide, N-(2-hydroxy-5-nitrophenyl)-
CID 3292867
2-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxy-3-nitrophenyl)acetamide
CID 3550295
(E)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium
CID 44413813
3-(Dimethylamino)-1-phenylpyrrolidin-2-one--2,4,6-trinitrophenol (1/1)
CID 110781
2,2,2-Trifluoro-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 19428103
(Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium
CID 11501259
Aminobenzene, N-trifluoroacetyl-2-hydroxy-3,5-dinitro-
CID 5222967
2,2,2-Trifluoro-1-[4-(3-nitro-4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 101565852
Phenol, 2-nitro-4-trimethylammonio-, chloride-
CID 171384010
4-hydroxy-3-nitro-N-(trifluoromethylcarbonyl)benzenamine
CID 18318131
3-(4-hydroxy-3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18427282

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone (CID 18783783) is 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone is O=C(N1CCN(c2ccc(O)c([N+](=O)[O-])c2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is AZRXYTHYYCKJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O4/c13-12(14,15)11(20)17-5-3-16(4-6-17)8-1-2-10(19)9(7-8)18(21)22/h1-2,7,19H,3-6H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 319.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-hydroxy-3-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 18783783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).