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

C15H12Br2F2O2 — CID 106264490

IUPAC1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene
SMILESCOc1ccc(CBr)cc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H12Br2F2O2/c1-20-13-5-2-9(7-16)6-14(13)21-8-10-12(18)4-3-11(17)15(10)19/h2-6H,7-8H2,1H3
InChIKeyATJVEBVIMYHHEN-UHFFFAOYSA-N
MW422.06 g/mol
LogP5.21
Rot. Bonds5

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

1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene (PubChem CID 106264490) has the molecular formula C15H12Br2F2O2 and a molecular weight of 422.06 g/mol. Its IUPAC name is 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene
PubChem CID106264490
Molecular FormulaC15H12Br2F2O2
Molecular Weight422.06 g/mol
Exact Mass419.92
IUPAC Name1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene
SMILESCOc1ccc(CBr)cc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H12Br2F2O2/c1-20-13-5-2-9(7-16)6-14(13)21-8-10-12(18)4-3-11(17)15(10)19/h2-6H,7-8H2,1H3
InChIKeyATJVEBVIMYHHEN-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.06
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262966
2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene
CID 103047043
1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 114165801
1-bromo-2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-4-methoxybenzene
CID 65323171
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-4-methoxyphenyl]methanol
CID 106264385
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
4-(bromomethyl)-2-fluoro-1-[(4-methoxyphenyl)methoxy]benzene
CID 107691631
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
CID 106269847
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856
1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene
CID 82916368

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene (CID 106264490) is 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene is COc1ccc(CBr)cc1OCc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene?
The InChIKey is ATJVEBVIMYHHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2F2O2/c1-20-13-5-2-9(7-16)6-14(13)21-8-10-12(18)4-3-11(17)15(10)19/h2-6H,7-8H2,1H3.
What are the key properties of 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene?
1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene has a molecular weight of 422.06 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene is sourced from PubChem (CID 106264490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).