1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene

C13H8Br2F2O — CID 107086532

IUPAC1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene
SMILESFc1ccc(Oc2cc(Br)ccc2CBr)c(F)c1
InChIInChI=1S/C13H8Br2F2O/c14-7-8-1-2-9(15)5-13(8)18-12-4-3-10(16)6-11(12)17/h1-6H,7H2
InChIKeyYHYPWNNGGKKIOL-UHFFFAOYSA-N
MW378.01 g/mol
LogP5.41
Rot. Bonds3

About 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene

1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene (PubChem CID 107086532) has the molecular formula C13H8Br2F2O and a molecular weight of 378.01 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene
PubChem CID107086532
Molecular FormulaC13H8Br2F2O
Molecular Weight378.01 g/mol
Exact Mass375.89
IUPAC Name1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene
SMILESFc1ccc(Oc2cc(Br)ccc2CBr)c(F)c1
InChIInChI=1S/C13H8Br2F2O/c14-7-8-1-2-9(15)5-13(8)18-12-4-3-10(16)6-11(12)17/h1-6H,7H2
InChIKeyYHYPWNNGGKKIOL-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.01
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(bromomethyl)-2-(4-fluorophenoxy)benzene
CID 107087063
1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene
CID 114061643
1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 107088360
[4-bromo-2-(4-bromo-2-fluorophenoxy)phenyl]methanamine
CID 43365001
2-bromo-1-[4-bromo-2-(bromomethyl)phenoxy]-4-fluorobenzene
CID 114061645
2-[4-bromo-2-(2-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 63816804
1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
CID 107088500
1-[2-(bromomethyl)-4-fluorophenoxy]-4-chloro-2-fluorobenzene
CID 114267907
4-bromo-1-(bromomethyl)-2-(3-fluoro-4-methylphenoxy)benzene
CID 107169735
4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
CID 107088968
1-[5-bromo-2-(bromomethyl)phenoxy]-2,3-dimethylbenzene
CID 107086768
(1S)-1-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 28971365

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene (CID 107086532) is 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene is Fc1ccc(Oc2cc(Br)ccc2CBr)c(F)c1.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene?
The InChIKey is YHYPWNNGGKKIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F2O/c14-7-8-1-2-9(15)5-13(8)18-12-4-3-10(16)6-11(12)17/h1-6H,7H2.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene?
1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene has a molecular weight of 378.01 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene is sourced from PubChem (CID 107086532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).