(2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate

C21H13F3N2O6 — CID 162054395

IUPAC(2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O6/c22-21(23,24)15-6-3-4-13(11-15)10-14-5-1-2-7-17(14)20(27)32-19-9-8-16(25(28)29)12-18(19)26(30)31/h1-9,11-12H,10H2
InChIKeyAIYBTCGQWFMFRJ-UHFFFAOYSA-N
MW446.34 g/mol
LogP5.33
Rot. Bonds6

About (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate

(2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate (PubChem CID 162054395) has the molecular formula C21H13F3N2O6 and a molecular weight of 446.34 g/mol. Its IUPAC name is (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate
PubChem CID162054395
Molecular FormulaC21H13F3N2O6
Molecular Weight446.34 g/mol
Exact Mass446.07
IUPAC Name(2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O6/c22-21(23,24)15-6-3-4-13(11-15)10-14-5-1-2-7-17(14)20(27)32-19-9-8-16(25(28)29)12-18(19)26(30)31/h1-9,11-12H,10H2
InChIKeyAIYBTCGQWFMFRJ-UHFFFAOYSA-N
XLogP5.33
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.33
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
N-(2-fluoro-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 18190867
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
2-[[2-(4-nitrophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 60589058
2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 58897891
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate?
The IUPAC name of (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate (CID 162054395) is (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate.
What is the SMILES notation for (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate?
The canonical SMILES for (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate?
The InChIKey is AIYBTCGQWFMFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O6/c22-21(23,24)15-6-3-4-13(11-15)10-14-5-1-2-7-17(14)20(27)32-19-9-8-16(25(28)29)12-18(19)26(30)31/h1-9,11-12H,10H2.
What are the key properties of (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate?
(2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate has a molecular weight of 446.34 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 162054395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).