1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone

C16H12F3NO4 — CID 91863293

IUPAC1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO4/c1-10(21)13-7-6-12(8-15(13)20(22)23)24-9-11-4-2-3-5-14(11)16(17,18)19/h2-8H,9H2,1H3
InChIKeyUEPJNFDWXNFEEM-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.40
Rot. Bonds5

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

1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone (PubChem CID 91863293) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone
PubChem CID91863293
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO4/c1-10(21)13-7-6-12(8-15(13)20(22)23)24-9-11-4-2-3-5-14(11)16(17,18)19/h2-8H,9H2,1H3
InChIKeyUEPJNFDWXNFEEM-UHFFFAOYSA-N
XLogP4.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.40
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

1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline
CID 21469327
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl] carbamate
CID 175149197
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
4-[[2-(trifluoromethyl)phenyl]methoxy]benzene-1,2-diamine
CID 69306733
1-[4-[(2-ethylphenyl)methoxy]-2-fluorophenyl]ethanone
CID 91863374

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone (CID 91863293) is 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone is CC(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone?
The InChIKey is UEPJNFDWXNFEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c1-10(21)13-7-6-12(8-15(13)20(22)23)24-9-11-4-2-3-5-14(11)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone?
1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone has a molecular weight of 339.27 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone is sourced from PubChem (CID 91863293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).