[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone

C22H10F6N2O6 — CID 86190573

IUPAC[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(=O)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C22H10F6N2O6/c23-21(24,25)15-9-13(5-7-17(15)29(33)34)19(31)11-1-2-12(4-3-11)20(32)14-6-8-18(30(35)36)16(10-14)22(26,27)28/h1-10H
InChIKeyNWIMYRBCLBVOEM-UHFFFAOYSA-N
MW512.32 g/mol
LogP6.00
Rot. Bonds6

About [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone

[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 86190573) has the molecular formula C22H10F6N2O6 and a molecular weight of 512.32 g/mol. Its IUPAC name is [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
PubChem CID86190573
Molecular FormulaC22H10F6N2O6
Molecular Weight512.32 g/mol
Exact Mass512.04
IUPAC Name[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(=O)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C22H10F6N2O6/c23-21(24,25)15-9-13(5-7-17(15)29(33)34)19(31)11-1-2-12(4-3-11)20(32)14-6-8-18(30(35)36)16(10-14)22(26,27)28/h1-10H
InChIKeyNWIMYRBCLBVOEM-UHFFFAOYSA-N
XLogP6.00
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 56.00
H-Bond Donors ≤ 50
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

azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-(4-bromophenyl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanone
CID 110823652
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid
CID 162535158
(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 126600627
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
5-(4-fluorobenzoyl)-2-nitrobenzaldehyde
CID 22405661
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656

Frequently Asked Questions

What is the IUPAC name of [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone (CID 86190573) is [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(=O)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is NWIMYRBCLBVOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F6N2O6/c23-21(24,25)15-9-13(5-7-17(15)29(33)34)19(31)11-1-2-12(4-3-11)20(32)14-6-8-18(30(35)36)16(10-14)22(26,27)28/h1-10H.
What are the key properties of [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone?
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 512.32 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 86190573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).