1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone

C14H9BrFNO4 — CID 65431859

IUPAC1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrFNO4/c1-8(18)14-10(16)3-2-4-13(14)21-12-6-5-9(15)7-11(12)17(19)20/h2-7H,1H3
InChIKeyKBMFSAABQXSIOO-UHFFFAOYSA-N
MW354.13 g/mol
LogP4.49
Rot. Bonds4

About 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone

1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone (PubChem CID 65431859) has the molecular formula C14H9BrFNO4 and a molecular weight of 354.13 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
PubChem CID65431859
Molecular FormulaC14H9BrFNO4
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrFNO4/c1-8(18)14-10(16)3-2-4-13(14)21-12-6-5-9(15)7-11(12)17(19)20/h2-7H,1H3
InChIKeyKBMFSAABQXSIOO-UHFFFAOYSA-N
XLogP4.49
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 54.49
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-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone
CID 61030529
1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanone
CID 60678624
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
(1S)-1-[4-(4-bromo-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 65430184
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
2-(2,4-dibromophenoxy)-6-fluorobenzoic acid
CID 79511667
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483326
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 65429807
(4-bromo-2-nitrophenyl) ethaneperoxoate
CID 87725155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone (CID 65431859) is 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone is CC(=O)c1c(F)cccc1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone?
The InChIKey is KBMFSAABQXSIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO4/c1-8(18)14-10(16)3-2-4-13(14)21-12-6-5-9(15)7-11(12)17(19)20/h2-7H,1H3.
What are the key properties of 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone?
1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone has a molecular weight of 354.13 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone is sourced from PubChem (CID 65431859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).