1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone

C11H10F3NO4 — CID 171033758

IUPAC1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1c(C(C)=O)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H10F3NO4/c1-3-19-10-8(6(2)16)4-7(15(17)18)5-9(10)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyFYSYFDBROSDMSY-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.21
Rot. Bonds4

About 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone

1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171033758) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171033758
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1c(C(C)=O)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H10F3NO4/c1-3-19-10-8(6(2)16)4-7(15(17)18)5-9(10)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyFYSYFDBROSDMSY-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-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone
CID 171032489
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171033763
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171001210
3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
CID 171031506
2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171015063
1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033859
1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171032408

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone (CID 171033758) is 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone is CCOc1c(C(C)=O)cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FYSYFDBROSDMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-3-19-10-8(6(2)16)4-7(15(17)18)5-9(10)11(12,13)14/h4-5H,3H2,1-2H3.
What are the key properties of 1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone?
1-[2-ethoxy-5-nitro-3-(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-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171033758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).