3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C22H16F3N3O5 — CID 141169778

IUPAC3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16F3N3O5/c23-22(24,25)16-5-1-14(2-6-16)20(26-17-7-11-19(12-8-17)28(32)33)13-21(29)15-3-9-18(10-4-15)27(30)31/h1-12,20,26H,13H2
InChIKeyCFUOGHAXVVWFPZ-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.95
Rot. Bonds8

About 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 141169778) has the molecular formula C22H16F3N3O5 and a molecular weight of 459.38 g/mol. Its IUPAC name is 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID141169778
Molecular FormulaC22H16F3N3O5
Molecular Weight459.38 g/mol
Exact Mass459.10
IUPAC Name3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16F3N3O5/c23-22(24,25)16-5-1-14(2-6-16)20(26-17-7-11-19(12-8-17)28(32)33)13-21(29)15-3-9-18(10-4-15)27(30)31/h1-12,20,26H,13H2
InChIKeyCFUOGHAXVVWFPZ-UHFFFAOYSA-N
XLogP5.95
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one
CID 26314626
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide
CID 141204389
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 141169778) is 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is CFUOGHAXVVWFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O5/c23-22(24,25)16-5-1-14(2-6-16)20(26-17-7-11-19(12-8-17)28(32)33)13-21(29)15-3-9-18(10-4-15)27(30)31/h1-12,20,26H,13H2.
What are the key properties of 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 459.38 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 141169778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).