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

C13H8BrClF2O — CID 114061643

IUPAC1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene
SMILESFc1ccc(Oc2ccc(Br)cc2CCl)c(F)c1
InChIInChI=1S/C13H8BrClF2O/c14-9-1-3-12(8(5-9)7-15)18-13-4-2-10(16)6-11(13)17/h1-6H,7H2
InChIKeyPJIFZONVMNSNDS-UHFFFAOYSA-N
MW333.56 g/mol
LogP5.26
Rot. Bonds3

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

1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene (PubChem CID 114061643) has the molecular formula C13H8BrClF2O and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene
PubChem CID114061643
Molecular FormulaC13H8BrClF2O
Molecular Weight333.56 g/mol
Exact Mass331.94
IUPAC Name1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene
SMILESFc1ccc(Oc2ccc(Br)cc2CCl)c(F)c1
InChIInChI=1S/C13H8BrClF2O/c14-9-1-3-12(8(5-9)7-15)18-13-4-2-10(16)6-11(13)17/h1-6H,7H2
InChIKeyPJIFZONVMNSNDS-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.26
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

2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene
CID 64720458
1-[2-(chloromethyl)-4-methylphenoxy]-2,4-difluorobenzene
CID 114054766
1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene
CID 107086532
2-bromo-1-[4-bromo-2-(bromomethyl)phenoxy]-4-fluorobenzene
CID 114061645
2,4-dibromo-1-[4-chloro-2-(chloromethyl)phenoxy]benzene
CID 114847129
2-bromo-1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 28981493
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene
CID 105404283
4-bromo-2-(chloromethyl)-1-(2-ethoxyphenoxy)benzene
CID 114061651
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
1-[4-bromo-2-(chloromethyl)phenoxy]-3,5-dimethoxybenzene
CID 20631724

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene?
The IUPAC name of 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene (CID 114061643) is 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene.
What is the SMILES notation for 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene?
The canonical SMILES for 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene is Fc1ccc(Oc2ccc(Br)cc2CCl)c(F)c1.
What is the InChIKey of 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene?
The InChIKey is PJIFZONVMNSNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2O/c14-9-1-3-12(8(5-9)7-15)18-13-4-2-10(16)6-11(13)17/h1-6H,7H2.
What are the key properties of 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene?
1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene has a molecular weight of 333.56 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene is sourced from PubChem (CID 114061643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).