1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone

C11H11F2NO4 — CID 171032489

IUPAC1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone
SMILESCCOc1c(C(C)=O)cc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H11F2NO4/c1-3-18-10-8(6(2)15)4-7(14(16)17)5-9(10)11(12)13/h4-5,11H,3H2,1-2H3
InChIKeyYIMDAGOFGCXGBZ-UHFFFAOYSA-N
MW259.21 g/mol
LogP3.13
Rot. Bonds5

About 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone

1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone (PubChem CID 171032489) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone
PubChem CID171032489
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone
SMILESCCOc1c(C(C)=O)cc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H11F2NO4/c1-3-18-10-8(6(2)15)4-7(14(16)17)5-9(10)11(12)13/h4-5,11H,3H2,1-2H3
InChIKeyYIMDAGOFGCXGBZ-UHFFFAOYSA-N
XLogP3.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 53.13
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-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758
1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 170996755
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
1-(2-ethoxy-3,5-difluorophenyl)ethanone
CID 83880634
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
1-(4-ethoxy-3-fluoro-5-nitrophenyl)ethanone
CID 171013298
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171032408

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone?
The IUPAC name of 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone (CID 171032489) is 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone is CCOc1c(C(C)=O)cc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone?
The InChIKey is YIMDAGOFGCXGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-3-18-10-8(6(2)15)4-7(14(16)17)5-9(10)11(12)13/h4-5,11H,3H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone?
1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone has a molecular weight of 259.21 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone is sourced from PubChem (CID 171032489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).