1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone

C11H10F3NO4 — CID 171033763

IUPAC1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1ccc(C(F)(F)F)c(C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO4/c1-3-19-8-5-4-7(11(12,13)14)9(6(2)16)10(8)15(17)18/h4-5H,3H2,1-2H3
InChIKeyQBHVUZAIUPOXNL-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.21
Rot. Bonds4

About 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone

1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone (PubChem CID 171033763) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
PubChem CID171033763
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1ccc(C(F)(F)F)c(C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO4/c1-3-19-8-5-4-7(11(12,13)14)9(6(2)16)10(8)15(17)18/h4-5H,3H2,1-2H3
InChIKeyQBHVUZAIUPOXNL-UHFFFAOYSA-N
XLogP3.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.21
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-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 125116191
1-[2-ethoxy-3-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171020211
1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003667
1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758
3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde
CID 171022119
1-[6-ethoxy-3-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020281
1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171027597
1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171026129
1-[2-bromo-6-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171003034
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 21194600

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone (CID 171033763) is 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone is CCOc1ccc(C(F)(F)F)c(C(C)=O)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone?
The InChIKey is QBHVUZAIUPOXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-3-19-8-5-4-7(11(12,13)14)9(6(2)16)10(8)15(17)18/h4-5H,3H2,1-2H3.
What are the key properties of 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone?
1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone has a molecular weight of 277.20 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171033763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).