1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene

C14H9Br3ClFO — CID 107745416

IUPAC1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
SMILESFc1ccc(Br)cc1COc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C14H9Br3ClFO/c15-10-1-2-13(19)9(5-10)7-20-14-11(16)3-8(6-18)4-12(14)17/h1-5H,6-7H2
InChIKeyUSESEGIBDATRQK-UHFFFAOYSA-N
MW487.39 g/mol
LogP6.43
Rot. Bonds4

About 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene

1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene (PubChem CID 107745416) has the molecular formula C14H9Br3ClFO and a molecular weight of 487.39 g/mol. Its IUPAC name is 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
PubChem CID107745416
Molecular FormulaC14H9Br3ClFO
Molecular Weight487.39 g/mol
Exact Mass483.79
IUPAC Name1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
SMILESFc1ccc(Br)cc1COc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C14H9Br3ClFO/c15-10-1-2-13(19)9(5-10)7-20-14-11(16)3-8(6-18)4-12(14)17/h1-5H,6-7H2
InChIKeyUSESEGIBDATRQK-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 56.43
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

1,3-dibromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745268
2-[3,5-dibromo-4-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739499
1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene
CID 107745679
1,3-dibromo-2-[(2-chloro-3-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745489
2-bromo-1-[(4-bromo-2-fluorophenyl)methoxy]-4-(chloromethyl)benzene
CID 63536412
[3,5-dibromo-4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methanamine
CID 107741538
1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
CID 107745218
2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene
CID 104666298
2-[(5-bromo-2-fluorophenyl)methoxy]-1-(chloromethyl)-3-ethoxybenzene
CID 43366805
2-[(5-bromo-2-fluorophenyl)methoxy]-1,3-dimethylbenzene
CID 83057703
1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 107745450
2-bromo-4-[(5-bromo-2-fluorophenyl)methoxy]-1-fluorobenzene
CID 83233544

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene?
The IUPAC name of 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene (CID 107745416) is 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene.
What is the SMILES notation for 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene?
The canonical SMILES for 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene is Fc1ccc(Br)cc1COc1c(Br)cc(CCl)cc1Br.
What is the InChIKey of 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene?
The InChIKey is USESEGIBDATRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3ClFO/c15-10-1-2-13(19)9(5-10)7-20-14-11(16)3-8(6-18)4-12(14)17/h1-5H,6-7H2.
What are the key properties of 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene?
1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene has a molecular weight of 487.39 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene is sourced from PubChem (CID 107745416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).