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

C15H11F3N2O3 — CID 9281459

IUPAC1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N2O3/c1-9(21)10-3-2-4-12(7-10)19-13-6-5-11(15(16,17)18)8-14(13)20(22)23/h2-8,19H,1H3
InChIKeyWPFJWVJPPYFXDZ-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.56
Rot. Bonds4

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

1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone (PubChem CID 9281459) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
PubChem CID9281459
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N2O3/c1-9(21)10-3-2-4-12(7-10)19-13-6-5-11(15(16,17)18)8-14(13)20(22)23/h2-8,19H,1H3
InChIKeyWPFJWVJPPYFXDZ-UHFFFAOYSA-N
XLogP4.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.56
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-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479602
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 36725051
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone?
The IUPAC name of 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone (CID 9281459) is 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone is CC(=O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone?
The InChIKey is WPFJWVJPPYFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c1-9(21)10-3-2-4-12(7-10)19-13-6-5-11(15(16,17)18)8-14(13)20(22)23/h2-8,19H,1H3.
What are the key properties of 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone?
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone has a molecular weight of 324.26 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone is sourced from PubChem (CID 9281459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).