1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one

C15H12FNO4 — CID 104831813

IUPAC1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FNO4/c1-2-13(18)10-6-3-4-9-14(10)21-15-11(16)7-5-8-12(15)17(19)20/h3-9H,2H2,1H3
InChIKeyMJWNXZHTKOWQPS-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.12
Rot. Bonds5

About 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one

1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one (PubChem CID 104831813) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
PubChem CID104831813
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FNO4/c1-2-13(18)10-6-3-4-9-14(10)21-15-11(16)7-5-8-12(15)17(19)20/h3-9H,2H2,1H3
InChIKeyMJWNXZHTKOWQPS-UHFFFAOYSA-N
XLogP4.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.12
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-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one
CID 115994733
[2-(2-fluoro-6-nitrophenoxy)phenyl]methanol
CID 104831942
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980
2-(2-fluoro-6-nitrophenoxy)benzaldehyde
CID 104831883
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894
1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 69108587
1-(2-nitro-6-phenoxyphenyl)propan-1-one
CID 174888604
1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one
CID 115994725
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
1-[4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831899
1-[2-(2,3-dichlorophenoxy)phenyl]propan-1-one
CID 112677577

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one (CID 104831813) is 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one is CCC(=O)c1ccccc1Oc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one?
The InChIKey is MJWNXZHTKOWQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-2-13(18)10-6-3-4-9-14(10)21-15-11(16)7-5-8-12(15)17(19)20/h3-9H,2H2,1H3.
What are the key properties of 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one?
1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one has a molecular weight of 289.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one is sourced from PubChem (CID 104831813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).