1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene

C13H8BrClFNO3 — CID 114672979

IUPAC1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2cc(Br)ccc2F)c(Cl)c1
InChIInChI=1S/C13H8BrClFNO3/c14-9-2-4-12(16)13(5-9)20-7-8-1-3-10(17(18)19)6-11(8)15/h1-6H,7H2
InChIKeyMQCZNIGAONBFLJ-UHFFFAOYSA-N
MW360.57 g/mol
LogP4.73
Rot. Bonds4

About 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene

1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene (PubChem CID 114672979) has the molecular formula C13H8BrClFNO3 and a molecular weight of 360.57 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
PubChem CID114672979
Molecular FormulaC13H8BrClFNO3
Molecular Weight360.57 g/mol
Exact Mass358.94
IUPAC Name1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2cc(Br)ccc2F)c(Cl)c1
InChIInChI=1S/C13H8BrClFNO3/c14-9-2-4-12(16)13(5-9)20-7-8-1-3-10(17(18)19)6-11(8)15/h1-6H,7H2
InChIKeyMQCZNIGAONBFLJ-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'}

Analyze 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene 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

2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
CID 63269550
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373
4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
CID 114322789
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
1-[(5-bromo-2-fluorophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 114849366
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde
CID 63051105
[2-[(5-bromo-2-fluorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472893
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
2-chloro-3-[(2-chloro-4-nitrophenyl)methoxy]pyridine
CID 65102083

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene?
The IUPAC name of 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene (CID 114672979) is 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene?
The canonical SMILES for 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene is O=[N+]([O-])c1ccc(COc2cc(Br)ccc2F)c(Cl)c1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene?
The InChIKey is MQCZNIGAONBFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO3/c14-9-2-4-12(16)13(5-9)20-7-8-1-3-10(17(18)19)6-11(8)15/h1-6H,7H2.
What are the key properties of 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene?
1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-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 1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene is sourced from PubChem (CID 114672979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).