1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene

C13H6Br2F4O — CID 106264121

IUPAC1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
SMILESFc1cc(Br)cc(OCc2c(F)ccc(Br)c2F)c1F
InChIInChI=1S/C13H6Br2F4O/c14-6-3-10(17)13(19)11(4-6)20-5-7-9(16)2-1-8(15)12(7)18/h1-4H,5H2
InChIKeyNSLXTGKTHVACJW-UHFFFAOYSA-N
MW413.99 g/mol
LogP5.35
Rot. Bonds3

About 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene

1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene (PubChem CID 106264121) has the molecular formula C13H6Br2F4O and a molecular weight of 413.99 g/mol. Its IUPAC name is 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
PubChem CID106264121
Molecular FormulaC13H6Br2F4O
Molecular Weight413.99 g/mol
Exact Mass411.87
IUPAC Name1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
SMILESFc1cc(Br)cc(OCc2c(F)ccc(Br)c2F)c1F
InChIInChI=1S/C13H6Br2F4O/c14-6-3-10(17)13(19)11(4-6)20-5-7-9(16)2-1-8(15)12(7)18/h1-4H,5H2
InChIKeyNSLXTGKTHVACJW-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene 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-[(2,4,5-trichlorophenoxy)methyl]benzene
CID 106269847
5-bromo-1-[(4-chloro-2-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 107098658
[3-bromo-4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262966
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856
2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
CID 106262854
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-5-chlorophenyl]methanol
CID 106264375
2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
CID 106262844
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol
CID 106264434
1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene
CID 106264490
2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanamine
CID 106269112

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene (CID 106264121) is 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene is Fc1cc(Br)cc(OCc2c(F)ccc(Br)c2F)c1F.
What is the InChIKey of 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene?
The InChIKey is NSLXTGKTHVACJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2F4O/c14-6-3-10(17)13(19)11(4-6)20-5-7-9(16)2-1-8(15)12(7)18/h1-4H,5H2.
What are the key properties of 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene?
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene has a molecular weight of 413.99 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene is sourced from PubChem (CID 106264121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).