1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene

C14H9Br2ClF2O — CID 106264501

IUPAC1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1COc1c(Br)cccc1CCl
InChIInChI=1S/C14H9Br2ClF2O/c15-10-4-5-12(18)9(13(10)19)7-20-14-8(6-17)2-1-3-11(14)16/h1-5H,6-7H2
InChIKeyHEGHJOFGBKFSPI-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.81
Rot. Bonds4

About 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene

1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene (PubChem CID 106264501) has the molecular formula C14H9Br2ClF2O and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene
PubChem CID106264501
Molecular FormulaC14H9Br2ClF2O
Molecular Weight426.48 g/mol
Exact Mass423.87
IUPAC Name1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1COc1c(Br)cccc1CCl
InChIInChI=1S/C14H9Br2ClF2O/c15-10-4-5-12(18)9(13(10)19)7-20-14-8(6-17)2-1-3-11(14)16/h1-5H,6-7H2
InChIKeyHEGHJOFGBKFSPI-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 106264502
[3-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262960
1-bromo-2-[(2-chloro-3-fluorophenyl)methoxy]-3-(chloromethyl)benzene
CID 112652534
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 106264377
1-bromo-3-(chloromethyl)-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102877189
2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanamine
CID 106269112
1-bromo-3-(chloromethyl)-2-(2-fluoroethoxy)benzene
CID 80694612
1-bromo-2,4-difluoro-3-[(3-iodophenoxy)methyl]benzene
CID 106264107
1-bromo-3-(chloromethyl)-2-(phenylmethoxymethoxy)benzene
CID 102939932
1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 114165801
1-bromo-3-[(3-chlorophenyl)methoxymethyl]-2,4-difluorobenzene
CID 114166545
2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
CID 106262844

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene (CID 106264501) is 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene is Fc1ccc(Br)c(F)c1COc1c(Br)cccc1CCl.
What is the InChIKey of 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene?
The InChIKey is HEGHJOFGBKFSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClF2O/c15-10-4-5-12(18)9(13(10)19)7-20-14-8(6-17)2-1-3-11(14)16/h1-5H,6-7H2.
What are the key properties of 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene?
1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene has a molecular weight of 426.48 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene is sourced from PubChem (CID 106264501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).