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

C21H14F3NO4 — CID 158125796

IUPAC2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3NO4/c22-21(23,24)16-5-2-4-15(13-16)20(26)12-14-3-1-6-19(11-14)29-18-9-7-17(8-10-18)25(27)28/h1-11,13H,12H2
InChIKeyNLJZLXTZILKWKJ-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.83
Rot. Bonds6

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

2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158125796) has the molecular formula C21H14F3NO4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID158125796
Molecular FormulaC21H14F3NO4
Molecular Weight401.34 g/mol
Exact Mass401.09
IUPAC Name2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3NO4/c22-21(23,24)16-5-2-4-15(13-16)20(26)12-14-3-1-6-19(11-14)29-18-9-7-17(8-10-18)25(27)28/h1-11,13H,12H2
InChIKeyNLJZLXTZILKWKJ-UHFFFAOYSA-N
XLogP5.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.83
H-Bond Donors ≤ 50
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

[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126182016
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
3-(4-nitrophenoxy)benzoate
CID 3680439
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2367259
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
CID 12765872
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 158125796) is 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NLJZLXTZILKWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO4/c22-21(23,24)16-5-2-4-15(13-16)20(26)12-14-3-1-6-19(11-14)29-18-9-7-17(8-10-18)25(27)28/h1-11,13H,12H2.
What are the key properties of 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 401.34 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158125796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).