2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone

C14H9BrFNO4 — CID 81496683

IUPAC2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone
SMILESO=C(COc1c(Br)cccc1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C14H9BrFNO4/c15-11-5-2-6-12(17(19)20)14(11)21-8-13(18)9-3-1-4-10(16)7-9/h1-7H,8H2
InChIKeyIRCKVINVZNMAQP-UHFFFAOYSA-N
MW354.13 g/mol
LogP3.76
Rot. Bonds5

About 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone

2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone (PubChem CID 81496683) has the molecular formula C14H9BrFNO4 and a molecular weight of 354.13 g/mol. Its IUPAC name is 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone
PubChem CID81496683
Molecular FormulaC14H9BrFNO4
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone
SMILESO=C(COc1c(Br)cccc1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C14H9BrFNO4/c15-11-5-2-6-12(17(19)20)14(11)21-8-13(18)9-3-1-4-10(16)7-9/h1-7H,8H2
InChIKeyIRCKVINVZNMAQP-UHFFFAOYSA-N
XLogP3.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 53.76
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'}

Analyze 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-2-(2,4,6-tribromophenoxy)ethanone
CID 63566889
2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 81496873
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
2-(2-chloro-6-nitrophenoxy)-1-(3-chlorophenyl)ethanone
CID 103764433
1-(3-fluorophenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 103603982
2-(2,6-dibromophenoxy)-1-phenylethanone
CID 60593987
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980
(1R)-1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 81495973
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
2-(2-fluoro-6-nitrophenoxy)-1-thiophen-2-ylethanone
CID 113458289

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone (CID 81496683) is 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone is O=C(COc1c(Br)cccc1[N+](=O)[O-])c1cccc(F)c1.
What is the InChIKey of 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone?
The InChIKey is IRCKVINVZNMAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO4/c15-11-5-2-6-12(17(19)20)14(11)21-8-13(18)9-3-1-4-10(16)7-9/h1-7H,8H2.
What are the key properties of 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone?
2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone has a molecular weight of 354.13 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 81496683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).