1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene

C14H8Br4F2 — CID 81470322

IUPAC1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Br)c2c(F)cc(Br)cc2F)cc1Br
InChIInChI=1S/C14H8Br4F2/c1-6-2-10(17)8(5-9(6)16)14(18)13-11(19)3-7(15)4-12(13)20/h2-5,14H,1H3
InChIKeyDDAWWYXTWFZTDN-UHFFFAOYSA-N
MW533.83 g/mol
LogP7.05
Rot. Bonds2

About 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene (PubChem CID 81470322) has the molecular formula C14H8Br4F2 and a molecular weight of 533.83 g/mol. Its IUPAC name is 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene
PubChem CID81470322
Molecular FormulaC14H8Br4F2
Molecular Weight533.83 g/mol
Exact Mass529.73
IUPAC Name1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Br)c2c(F)cc(Br)cc2F)cc1Br
InChIInChI=1S/C14H8Br4F2/c1-6-2-10(17)8(5-9(6)16)14(18)13-11(19)3-7(15)4-12(13)20/h2-5,14H,1H3
InChIKeyDDAWWYXTWFZTDN-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.83
LogP ≤ 57.05
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

1,4-dibromo-2-[bromo-(4-bromo-2-fluorophenyl)methyl]-5-methylbenzene
CID 81474119
1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene
CID 81470622
(2,5-dibromo-4-methylphenyl)-(2,4,6-trifluorophenyl)methanol
CID 81473551
1,4-dibromo-2-[bromo-(3-bromo-5-chlorophenyl)methyl]-5-methylbenzene
CID 114020889
1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene
CID 81470930
1,4-dibromo-2-[bromo-(2,4-dichlorophenyl)methyl]-5-methylbenzene
CID 81474218
1,4-dibromo-2-(1-bromo-2-methylpropyl)-5-methylbenzene
CID 81474215
5-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-2,3-dimethylthiophene
CID 81472982
2-[bromo-(2,5-dibromophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880040
1-bromo-4-[chloro-(2,4,6-trifluorophenyl)methyl]-2,5-dimethylbenzene
CID 65100197
1-(2,5-dibromo-4-methylphenyl)-1-(2,6-difluoro-3-methylphenyl)-N-methylmethanamine
CID 82797769
1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene (CID 81470322) is 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene is Cc1cc(Br)c(C(Br)c2c(F)cc(Br)cc2F)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene?
The InChIKey is DDAWWYXTWFZTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br4F2/c1-6-2-10(17)8(5-9(6)16)14(18)13-11(19)3-7(15)4-12(13)20/h2-5,14H,1H3.
What are the key properties of 1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene has a molecular weight of 533.83 g/mol, XLogP of 7.05, 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-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81470322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).