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

C15H10F3NO4 — CID 58522470

IUPAC1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)cc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10F3NO4/c1-9(20)11-7-6-10(15(16,17)18)8-14(11)23-13-5-3-2-4-12(13)19(21)22/h2-8H,1H3
InChIKeyJBPQNGWKYZURMN-UHFFFAOYSA-N
MW325.24 g/mol
LogP4.61
Rot. Bonds4

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

1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58522470) has the molecular formula C15H10F3NO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone
PubChem CID58522470
Molecular FormulaC15H10F3NO4
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Name1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)cc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10F3NO4/c1-9(20)11-7-6-10(15(16,17)18)8-14(11)23-13-5-3-2-4-12(13)19(21)22/h2-8H,1H3
InChIKeyJBPQNGWKYZURMN-UHFFFAOYSA-N
XLogP4.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone (CID 58522470) is 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(C(F)(F)F)cc1Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JBPQNGWKYZURMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4/c1-9(20)11-7-6-10(15(16,17)18)8-14(11)23-13-5-3-2-4-12(13)19(21)22/h2-8H,1H3.
What are the key properties of 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone?
1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 325.24 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenoxy)-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58522470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).