1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone

C15H11F3N2O3 — CID 110824973

IUPAC1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)12-3-1-2-4-13(12)19-9-14(21)10-5-7-11(8-6-10)20(22)23/h1-8,19H,9H2
InChIKeyRABCQLPPKZCSKQ-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.91
Rot. Bonds5

About 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone

1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone (PubChem CID 110824973) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone
PubChem CID110824973
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)12-3-1-2-4-13(12)19-9-14(21)10-5-7-11(8-6-10)20(22)23/h1-8,19H,9H2
InChIKeyRABCQLPPKZCSKQ-UHFFFAOYSA-N
XLogP3.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
2-(naphthalen-2-ylamino)-1-(4-nitrophenyl)ethanone
CID 21230995
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone
CID 110824996
1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 157365653
3-[(4-nitrophenyl)sulfonylamino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 17192801
2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone
CID 110825396
4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2958060
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone (CID 110824973) is 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone is O=C(CNc1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone?
The InChIKey is RABCQLPPKZCSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-15(17,18)12-3-1-2-4-13(12)19-9-14(21)10-5-7-11(8-6-10)20(22)23/h1-8,19H,9H2.
What are the key properties of 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone?
1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone has a molecular weight of 324.26 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 110824973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).