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

C14H9F2NO4 — CID 104613840

IUPAC1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Oc2cccc(F)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2NO4/c1-8(18)10-7-9(5-6-12(10)17(19)20)21-13-4-2-3-11(15)14(13)16/h2-7H,1H3
InChIKeyALAAVFISQRPZOJ-UHFFFAOYSA-N
MW293.23 g/mol
LogP3.87
Rot. Bonds4

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

1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone (PubChem CID 104613840) has the molecular formula C14H9F2NO4 and a molecular weight of 293.23 g/mol. Its IUPAC name is 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
PubChem CID104613840
Molecular FormulaC14H9F2NO4
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Name1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Oc2cccc(F)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2NO4/c1-8(18)10-7-9(5-6-12(10)17(19)20)21-13-4-2-3-11(15)14(13)16/h2-7H,1H3
InChIKeyALAAVFISQRPZOJ-UHFFFAOYSA-N
XLogP3.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 53.87
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-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone
CID 104613841
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanone
CID 60678624
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
1-[2-(5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 60726170
6-(2,3-difluorophenoxy)-5-nitropyridin-2-amine
CID 80880828
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
1-[2-amino-5-(2-fluorophenoxy)phenyl]ethanone
CID 113433083
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone
CID 61030529
6-(2,3-difluorophenoxy)-N-ethyl-5-nitropyridin-2-amine
CID 80880817

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone (CID 104613840) is 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone is CC(=O)c1cc(Oc2cccc(F)c2F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone?
The InChIKey is ALAAVFISQRPZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO4/c1-8(18)10-7-9(5-6-12(10)17(19)20)21-13-4-2-3-11(15)14(13)16/h2-7H,1H3.
What are the key properties of 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone?
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone has a molecular weight of 293.23 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).