2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene

C13H8BrClFNO3 — CID 83232062

IUPAC2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1COc1ccc(F)c(Br)c1
InChIInChI=1S/C13H8BrClFNO3/c14-10-6-8(4-5-12(10)16)20-7-9-11(15)2-1-3-13(9)17(18)19/h1-6H,7H2
InChIKeyDQNRLLWXQYJTLN-UHFFFAOYSA-N
MW360.57 g/mol
LogP4.73
Rot. Bonds4

About 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene

2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene (PubChem CID 83232062) has the molecular formula C13H8BrClFNO3 and a molecular weight of 360.57 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
PubChem CID83232062
Molecular FormulaC13H8BrClFNO3
Molecular Weight360.57 g/mol
Exact Mass358.94
IUPAC Name2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1COc1ccc(F)c(Br)c1
InChIInChI=1S/C13H8BrClFNO3/c14-10-6-8(4-5-12(10)16)20-7-9-11(15)2-1-3-13(9)17(18)19/h1-6H,7H2
InChIKeyDQNRLLWXQYJTLN-UHFFFAOYSA-N
XLogP4.73
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 54.73
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'}

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Related Compounds

2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
1-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-nitrobenzene
CID 64854337
3-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 60722583
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83231215
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol
CID 63745649
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
CID 107691151
1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
CID 63746767
4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777
1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene
CID 115956582
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
CID 83234613

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene?
The IUPAC name of 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene (CID 83232062) is 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene?
The canonical SMILES for 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1COc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene?
The InChIKey is DQNRLLWXQYJTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO3/c14-10-6-8(4-5-12(10)16)20-7-9-11(15)2-1-3-13(9)17(18)19/h1-6H,7H2.
What are the key properties of 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene?
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene has a molecular weight of 360.57 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene is sourced from PubChem (CID 83232062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).