1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene

C15H12Br3F — CID 81470622

IUPAC1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene
SMILESCc1ccc(C(Br)c2cc(Br)c(C)cc2Br)c(F)c1
InChIInChI=1S/C15H12Br3F/c1-8-3-4-10(14(19)5-8)15(18)11-7-12(16)9(2)6-13(11)17/h3-7,15H,1-2H3
InChIKeyKSGAMDOXLSHRCG-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.45
Rot. Bonds2

About 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene (PubChem CID 81470622) has the molecular formula C15H12Br3F and a molecular weight of 450.97 g/mol. Its IUPAC name is 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene
PubChem CID81470622
Molecular FormulaC15H12Br3F
Molecular Weight450.97 g/mol
Exact Mass447.85
IUPAC Name1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene
SMILESCc1ccc(C(Br)c2cc(Br)c(C)cc2Br)c(F)c1
InChIInChI=1S/C15H12Br3F/c1-8-3-4-10(14(19)5-8)15(18)11-7-12(16)9(2)6-13(11)17/h3-7,15H,1-2H3
InChIKeyKSGAMDOXLSHRCG-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.45
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-(2,4-dichlorophenyl)methyl]-5-methylbenzene
CID 81474218
1-[bromo-(2-bromo-5-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304191
1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene
CID 81470322
1-[bromo-(2-bromo-4-fluorophenyl)methyl]-2,4-dimethylbenzene
CID 63438862
3-bromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835836
2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene
CID 80534660
1-bromo-5-[bromo-(2,4-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65434153
1-bromo-2-[bromo-(2,5-dimethylphenyl)methyl]-4-fluorobenzene
CID 63441756
1-bromo-2-[bromo-(2,4-difluorophenyl)methyl]-4-fluorobenzene
CID 63442403
1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene
CID 81470930
(2-fluoro-4-methylphenyl)methanediol
CID 129136979

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene (CID 81470622) is 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene is Cc1ccc(C(Br)c2cc(Br)c(C)cc2Br)c(F)c1.
What is the InChIKey of 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene?
The InChIKey is KSGAMDOXLSHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br3F/c1-8-3-4-10(14(19)5-8)15(18)11-7-12(16)9(2)6-13(11)17/h3-7,15H,1-2H3.
What are the key properties of 1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene has a molecular weight of 450.97 g/mol, XLogP of 6.45, 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-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81470622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).