1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene

C13H8BrF2NO3 — CID 106269937

IUPAC1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene
SMILESO=[N+]([O-])c1ccc(OCc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C13H8BrF2NO3/c14-11-5-6-12(15)10(13(11)16)7-20-9-3-1-8(2-4-9)17(18)19/h1-6H,7H2
InChIKeyOSQCZKLZMBQMMR-UHFFFAOYSA-N
MW344.11 g/mol
LogP4.21
Rot. Bonds4

About 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene

1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene (PubChem CID 106269937) has the molecular formula C13H8BrF2NO3 and a molecular weight of 344.11 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene
PubChem CID106269937
Molecular FormulaC13H8BrF2NO3
Molecular Weight344.11 g/mol
Exact Mass342.97
IUPAC Name1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene
SMILESO=[N+]([O-])c1ccc(OCc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C13H8BrF2NO3/c14-11-5-6-12(15)10(13(11)16)7-20-9-3-1-8(2-4-9)17(18)19/h1-6H,7H2
InChIKeyOSQCZKLZMBQMMR-UHFFFAOYSA-N
XLogP4.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]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

1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene
CID 102529934
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
2-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanol
CID 106264542
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83231215
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
CID 8864507
1-bromo-2,4-difluoro-3-[(3-iodophenoxy)methyl]benzene
CID 106264107
2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
CID 81280909
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
CID 83232062

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene?
The IUPAC name of 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene (CID 106269937) is 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene?
The canonical SMILES for 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene is O=[N+]([O-])c1ccc(OCc2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene?
The InChIKey is OSQCZKLZMBQMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO3/c14-11-5-6-12(15)10(13(11)16)7-20-9-3-1-8(2-4-9)17(18)19/h1-6H,7H2.
What are the key properties of 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene?
1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene has a molecular weight of 344.11 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene is sourced from PubChem (CID 106269937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).