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

C14H9Br3F2O — CID 106264502

IUPAC1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1COc1c(Br)cccc1CBr
InChIInChI=1S/C14H9Br3F2O/c15-6-8-2-1-3-11(17)14(8)20-7-9-12(18)5-4-10(16)13(9)19/h1-5H,6-7H2
InChIKeyQBRLWWKGHUBESR-UHFFFAOYSA-N
MW470.93 g/mol
LogP5.96
Rot. Bonds4

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

1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene (PubChem CID 106264502) has the molecular formula C14H9Br3F2O and a molecular weight of 470.93 g/mol. Its IUPAC name is 1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
PubChem CID106264502
Molecular FormulaC14H9Br3F2O
Molecular Weight470.93 g/mol
Exact Mass467.82
IUPAC Name1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1COc1c(Br)cccc1CBr
InChIInChI=1S/C14H9Br3F2O/c15-6-8-2-1-3-11(17)14(8)20-7-9-12(18)5-4-10(16)13(9)19/h1-5H,6-7H2
InChIKeyQBRLWWKGHUBESR-UHFFFAOYSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 55.96
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-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 106264501
[3-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262960
1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 114165801
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 106264377
1-bromo-3-(bromomethyl)-2-[(3-fluorophenyl)methoxy]benzene
CID 63536395
1-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-3-(bromomethyl)benzene
CID 63535034
1-bromo-3-(bromomethyl)-2-[(4-chloro-3-fluorophenyl)methoxy]benzene
CID 107882612
2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanamine
CID 106269112
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349915
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 106269159
1-bromo-2,4-difluoro-3-[(3-iodophenoxy)methyl]benzene
CID 106264107
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-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene (CID 106264502) is 1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene is Fc1ccc(Br)c(F)c1COc1c(Br)cccc1CBr.
What is the InChIKey of 1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene?
The InChIKey is QBRLWWKGHUBESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3F2O/c15-6-8-2-1-3-11(17)14(8)20-7-9-12(18)5-4-10(16)13(9)19/h1-5H,6-7H2.
What are the key properties of 1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene?
1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene has a molecular weight of 470.93 g/mol, XLogP of 5.96, 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-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene is sourced from PubChem (CID 106264502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).