1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone

C11H11F2NO4 — CID 172679884

IUPAC1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone
SMILESCOCC(F)(F)c1cc(C(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11F2NO4/c1-7(15)8-3-9(11(12,13)6-18-2)5-10(4-8)14(16)17/h3-5H,6H2,1-2H3
InChIKeyAGDFJLBENBOTGX-UHFFFAOYSA-N
MW259.21 g/mol
LogP2.54
Rot. Bonds5

About 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone

1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone (PubChem CID 172679884) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone
PubChem CID172679884
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone
SMILESCOCC(F)(F)c1cc(C(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11F2NO4/c1-7(15)8-3-9(11(12,13)6-18-2)5-10(4-8)14(16)17/h3-5H,6H2,1-2H3
InChIKeyAGDFJLBENBOTGX-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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

2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate
CID 57303879
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone (CID 172679884) is 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone is COCC(F)(F)c1cc(C(C)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone?
The InChIKey is AGDFJLBENBOTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-7(15)8-3-9(11(12,13)6-18-2)5-10(4-8)14(16)17/h3-5H,6H2,1-2H3.
What are the key properties of 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone?
1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone has a molecular weight of 259.21 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone is sourced from PubChem (CID 172679884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).