2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene

C13H8Br2ClFO — CID 64720458

IUPAC2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene
SMILESFc1ccc(Oc2ccc(Br)cc2Br)c(CCl)c1
InChIInChI=1S/C13H8Br2ClFO/c14-9-1-3-13(11(15)6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,7H2
InChIKeyNCCURGZXDVMJDW-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.88
Rot. Bonds3

About 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene

2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene (PubChem CID 64720458) has the molecular formula C13H8Br2ClFO and a molecular weight of 394.47 g/mol. Its IUPAC name is 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene.

Molecular Properties

Compound Name2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene
PubChem CID64720458
Molecular FormulaC13H8Br2ClFO
Molecular Weight394.47 g/mol
Exact Mass391.86
IUPAC Name2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene
SMILESFc1ccc(Oc2ccc(Br)cc2Br)c(CCl)c1
InChIInChI=1S/C13H8Br2ClFO/c14-9-1-3-13(11(15)6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,7H2
InChIKeyNCCURGZXDVMJDW-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.88
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-[4-chloro-2-(chloromethyl)phenoxy]benzene
CID 114847129
1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene
CID 114061643
2-bromo-1-[4-bromo-2-(bromomethyl)phenoxy]-4-fluorobenzene
CID 114061645
2-bromo-1-[2-bromo-4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 114062604
[2-(2-bromo-4-fluorophenoxy)-5-fluorophenyl]methanol
CID 43313412
2-bromo-1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 28981493
2-(chloromethyl)-4-fluoro-1-(5-fluoro-2-methylphenoxy)benzene
CID 102989965
2-[4-bromo-2-(2-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 63816804
4-bromo-2-(2-bromo-4-fluorophenoxy)aniline
CID 65342586
2-bromo-4-(chloromethyl)-1-(2,5-difluorophenoxy)benzene
CID 114062638
1-(2-bromo-4-fluorophenoxy)-3-chloro-2-(chloromethyl)benzene
CID 28946983
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene?
The IUPAC name of 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene (CID 64720458) is 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene.
What is the SMILES notation for 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene?
The canonical SMILES for 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene is Fc1ccc(Oc2ccc(Br)cc2Br)c(CCl)c1.
What is the InChIKey of 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene?
The InChIKey is NCCURGZXDVMJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClFO/c14-9-1-3-13(11(15)6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,7H2.
What are the key properties of 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene?
2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene has a molecular weight of 394.47 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene is sourced from PubChem (CID 64720458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).