1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone

C15H12FNO4 — CID 61030529

IUPAC1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1Oc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FNO4/c1-9-6-7-12(17(19)20)14(8-9)21-13-5-3-4-11(16)15(13)10(2)18/h3-8H,1-2H3
InChIKeyPIUOXNCVGAMPPH-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone

1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone (PubChem CID 61030529) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone
PubChem CID61030529
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1Oc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FNO4/c1-9-6-7-12(17(19)20)14(8-9)21-13-5-3-4-11(16)15(13)10(2)18/h3-8H,1-2H3
InChIKeyPIUOXNCVGAMPPH-UHFFFAOYSA-N
XLogP4.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.04
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-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
CID 65431859
(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937798
2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
CID 114888655
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 61030650
1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanone
CID 60678624
3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
CID 80879136
2-(2-bromophenoxy)-4-methyl-1-nitrobenzene
CID 75356396
1-[2-(5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 60726170
2-(2,5-dimethylphenoxy)-6-fluorobenzoic acid
CID 79511660
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
(1R)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 78941825
(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 63374737

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone (CID 61030529) is 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone is CC(=O)c1c(F)cccc1Oc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone?
The InChIKey is PIUOXNCVGAMPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-9-6-7-12(17(19)20)14(8-9)21-13-5-3-4-11(16)15(13)10(2)18/h3-8H,1-2H3.
What are the key properties of 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone?
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone has a molecular weight of 289.26 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 61030529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).