1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone

C15H10BrF3N2O3 — CID 110823652

IUPAC1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF3N2O3/c16-10-3-1-9(2-4-10)14(22)8-20-11-5-6-13(21(23)24)12(7-11)15(17,18)19/h1-7,20H,8H2
InChIKeyXFRVGBIUTTUGQB-UHFFFAOYSA-N
MW403.15 g/mol
LogP4.67
Rot. Bonds5

About 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone

1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone (PubChem CID 110823652) has the molecular formula C15H10BrF3N2O3 and a molecular weight of 403.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone
PubChem CID110823652
Molecular FormulaC15H10BrF3N2O3
Molecular Weight403.15 g/mol
Exact Mass401.98
IUPAC Name1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF3N2O3/c16-10-3-1-9(2-4-10)14(22)8-20-11-5-6-13(21(23)24)12(7-11)15(17,18)19/h1-7,20H,8H2
InChIKeyXFRVGBIUTTUGQB-UHFFFAOYSA-N
XLogP4.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 54.67
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

4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824505
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone (CID 110823652) is 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone is O=C(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone?
The InChIKey is XFRVGBIUTTUGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2O3/c16-10-3-1-9(2-4-10)14(22)8-20-11-5-6-13(21(23)24)12(7-11)15(17,18)19/h1-7,20H,8H2.
What are the key properties of 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone?
1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone has a molecular weight of 403.15 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 110823652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).