1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone

C11H11F2NO4 — CID 171031781

IUPAC1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
SMILESCCc1cc([N+](=O)[O-])c(OC(F)F)cc1C(C)=O
InChIInChI=1S/C11H11F2NO4/c1-3-7-4-9(14(16)17)10(18-11(12)13)5-8(7)6(2)15/h4-5,11H,3H2,1-2H3
InChIKeyAEJHSXCJXZUROV-UHFFFAOYSA-N
MW259.21 g/mol
LogP2.96
Rot. Bonds5

About 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone

1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone (PubChem CID 171031781) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
PubChem CID171031781
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
SMILESCCc1cc([N+](=O)[O-])c(OC(F)F)cc1C(C)=O
InChIInChI=1S/C11H11F2NO4/c1-3-7-4-9(14(16)17)10(18-11(12)13)5-8(7)6(2)15/h4-5,11H,3H2,1-2H3
InChIKeyAEJHSXCJXZUROV-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
1-[2-(difluoromethoxy)-5-fluoro-4-nitrophenyl]ethanone
CID 171031882
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171032396
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171017811
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 2-[2-(chloromethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019675
methyl 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019826
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone (CID 171031781) is 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone is CCc1cc([N+](=O)[O-])c(OC(F)F)cc1C(C)=O.
What is the InChIKey of 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone?
The InChIKey is AEJHSXCJXZUROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-3-7-4-9(14(16)17)10(18-11(12)13)5-8(7)6(2)15/h4-5,11H,3H2,1-2H3.
What are the key properties of 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone?
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone has a molecular weight of 259.21 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone is sourced from PubChem (CID 171031781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).