4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene

C13H9BrFNO3 — CID 112788058

IUPAC4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccccc1COc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFNO3/c14-10-5-6-13(11(15)7-10)19-8-9-3-1-2-4-12(9)16(17)18/h1-7H,8H2
InChIKeyLMJDBWQYTMJDEM-UHFFFAOYSA-N
MW326.12 g/mol
LogP4.08
Rot. Bonds4

About 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene

4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene (PubChem CID 112788058) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
PubChem CID112788058
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccccc1COc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFNO3/c14-10-5-6-13(11(15)7-10)19-8-9-3-1-2-4-12(9)16(17)18/h1-7H,8H2
InChIKeyLMJDBWQYTMJDEM-UHFFFAOYSA-N
XLogP4.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene 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

[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 60877744
3-fluoro-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 103850077
(1S)-1-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367868
[2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methanamine
CID 43531303
6-bromo-4-[(2-nitrophenyl)methoxy]quinazoline
CID 78764907
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
CID 52617947
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
3-fluoro-2-methyl-4-[(2-nitrophenyl)methoxy]phenol
CID 144785084
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene?
The IUPAC name of 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene (CID 112788058) is 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccccc1COc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene?
The InChIKey is LMJDBWQYTMJDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c14-10-5-6-13(11(15)7-10)19-8-9-3-1-2-4-12(9)16(17)18/h1-7H,8H2.
What are the key properties of 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene?
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene has a molecular weight of 326.12 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 112788058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).