[3-(difluoromethoxy)-4-nitrophenyl] acetate

C9H7F2NO5 — CID 91579036

IUPAC[3-(difluoromethoxy)-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C9H7F2NO5/c1-5(13)16-6-2-3-7(12(14)15)8(4-6)17-9(10)11/h2-4,9H,1H3
InChIKeyZNJYTCDFBPASRD-UHFFFAOYSA-N
MW247.15 g/mol
LogP2.12
Rot. Bonds4

About [3-(difluoromethoxy)-4-nitrophenyl] acetate

[3-(difluoromethoxy)-4-nitrophenyl] acetate (PubChem CID 91579036) has the molecular formula C9H7F2NO5 and a molecular weight of 247.15 g/mol. Its IUPAC name is [3-(difluoromethoxy)-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[3-(difluoromethoxy)-4-nitrophenyl] acetate
PubChem CID91579036
Molecular FormulaC9H7F2NO5
Molecular Weight247.15 g/mol
Exact Mass247.03
IUPAC Name[3-(difluoromethoxy)-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C9H7F2NO5/c1-5(13)16-6-2-3-7(12(14)15)8(4-6)17-9(10)11/h2-4,9H,1H3
InChIKeyZNJYTCDFBPASRD-UHFFFAOYSA-N
XLogP2.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 166641617
1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
CID 118813264
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone
CID 134627459
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
CID 7438334
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-nitropyridine
CID 133424660
3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine
CID 133429240
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
CID 96514822
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-4-nitrophenyl] acetate?
The IUPAC name of [3-(difluoromethoxy)-4-nitrophenyl] acetate (CID 91579036) is [3-(difluoromethoxy)-4-nitrophenyl] acetate.
What is the SMILES notation for [3-(difluoromethoxy)-4-nitrophenyl] acetate?
The canonical SMILES for [3-(difluoromethoxy)-4-nitrophenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])c(OC(F)F)c1.
What is the InChIKey of [3-(difluoromethoxy)-4-nitrophenyl] acetate?
The InChIKey is ZNJYTCDFBPASRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO5/c1-5(13)16-6-2-3-7(12(14)15)8(4-6)17-9(10)11/h2-4,9H,1H3.
What are the key properties of [3-(difluoromethoxy)-4-nitrophenyl] acetate?
[3-(difluoromethoxy)-4-nitrophenyl] acetate has a molecular weight of 247.15 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-4-nitrophenyl] acetate is sourced from PubChem (CID 91579036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).