1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone

C12H12F3N3O3 — CID 744469

IUPAC1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
SMILESO=C(CC1(C(F)(F)F)NCCN1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11(16-4-5-17-11)7-10(19)8-2-1-3-9(6-8)18(20)21/h1-3,6,16-17H,4-5,7H2
InChIKeyKPJLSLWUJGSAKU-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.62
Rot. Bonds4

About 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone

1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone (PubChem CID 744469) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
PubChem CID744469
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
SMILESO=C(CC1(C(F)(F)F)NCCN1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11(16-4-5-17-11)7-10(19)8-2-1-3-9(6-8)18(20)21/h1-3,6,16-17H,4-5,7H2
InChIKeyKPJLSLWUJGSAKU-UHFFFAOYSA-N
XLogP1.62
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
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

1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate
CID 73292480

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone (CID 744469) is 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone is O=C(CC1(C(F)(F)F)NCCN1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone?
The InChIKey is KPJLSLWUJGSAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)11(16-4-5-17-11)7-10(19)8-2-1-3-9(6-8)18(20)21/h1-3,6,16-17H,4-5,7H2.
What are the key properties of 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone?
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone has a molecular weight of 303.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone is sourced from PubChem (CID 744469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).