1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone

C15H10F4N2O3 — CID 110823614

IUPAC1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H10F4N2O3/c16-11-4-1-9(2-5-11)14(22)8-20-12-6-3-10(15(17,18)19)7-13(12)21(23)24/h1-7,20H,8H2
InChIKeyYRUNTVSQLBTSDA-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.05
Rot. Bonds5

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

1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone (PubChem CID 110823614) has the molecular formula C15H10F4N2O3 and a molecular weight of 342.25 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
PubChem CID110823614
Molecular FormulaC15H10F4N2O3
Molecular Weight342.25 g/mol
Exact Mass342.06
IUPAC Name1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H10F4N2O3/c16-11-4-1-9(2-5-11)14(22)8-20-12-6-3-10(15(17,18)19)7-13(12)21(23)24/h1-7,20H,8H2
InChIKeyYRUNTVSQLBTSDA-UHFFFAOYSA-N
XLogP4.05
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.05
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

methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824369
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9277134
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone
CID 110825396
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824776
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone (CID 110823614) is 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The InChIKey is YRUNTVSQLBTSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O3/c16-11-4-1-9(2-5-11)14(22)8-20-12-6-3-10(15(17,18)19)7-13(12)21(23)24/h1-7,20H,8H2.
What are the key properties of 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone has a molecular weight of 342.25 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 110823614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).