1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene

C13H8Br3F — CID 55198751

IUPAC1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene
SMILESFc1ccc(C(Br)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C13H8Br3F/c14-9-3-6-12(15)11(7-9)13(16)8-1-4-10(17)5-2-8/h1-7,13H
InChIKeyZRQYYQJCGOUMEK-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.84
Rot. Bonds2

About 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene

1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene (PubChem CID 55198751) has the molecular formula C13H8Br3F and a molecular weight of 422.92 g/mol. Its IUPAC name is 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene.

Molecular Properties

Compound Name1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene
PubChem CID55198751
Molecular FormulaC13H8Br3F
Molecular Weight422.92 g/mol
Exact Mass419.82
IUPAC Name1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene
SMILESFc1ccc(C(Br)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C13H8Br3F/c14-9-3-6-12(15)11(7-9)13(16)8-1-4-10(17)5-2-8/h1-7,13H
InChIKeyZRQYYQJCGOUMEK-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[bromo-(4-chlorophenyl)methyl]-4-fluorobenzene
CID 63437114
1-bromo-2-[bromo-(4-ethylphenyl)methyl]-4-fluorobenzene
CID 63440295
4-bromo-1-[bromo-(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzene
CID 107333360
1,4-dibromo-2-[bromo-(2-chloro-4-fluorophenyl)methyl]benzene
CID 63437855
1,4-dibromo-2-[bromo-(3,5-dimethylphenyl)methyl]benzene
CID 63437775
2-[bromo-(2,5-dibromophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880040
4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene
CID 63438984
1-bromo-2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-fluorobenzene
CID 63435979
2,4-dibromo-1-[bromo-(4-bromophenyl)methyl]benzene
CID 107957822
1,4-dibromo-2-[bromo-(3-bromo-4-methoxyphenyl)methyl]benzene
CID 63438155
6-[bromo-(2,5-dibromophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 114374963
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]benzene
CID 63429264

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene?
The IUPAC name of 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene (CID 55198751) is 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene.
What is the SMILES notation for 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene?
The canonical SMILES for 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene is Fc1ccc(C(Br)c2cc(Br)ccc2Br)cc1.
What is the InChIKey of 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene?
The InChIKey is ZRQYYQJCGOUMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br3F/c14-9-3-6-12(15)11(7-9)13(16)8-1-4-10(17)5-2-8/h1-7,13H.
What are the key properties of 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene?
1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene has a molecular weight of 422.92 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene is sourced from PubChem (CID 55198751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).