1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene

C15H12Br3F — CID 107958908

IUPAC1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene
SMILESCc1cc(C(Br)c2cccc(Br)c2F)c(C)cc1Br
InChIInChI=1S/C15H12Br3F/c1-8-7-13(17)9(2)6-11(8)14(18)10-4-3-5-12(16)15(10)19/h3-7,14H,1-2H3
InChIKeyPJVVYKQFDVMSIG-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.45
Rot. Bonds2

About 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene

1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene (PubChem CID 107958908) has the molecular formula C15H12Br3F and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene
PubChem CID107958908
Molecular FormulaC15H12Br3F
Molecular Weight450.97 g/mol
Exact Mass447.85
IUPAC Name1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene
SMILESCc1cc(C(Br)c2cccc(Br)c2F)c(C)cc1Br
InChIInChI=1S/C15H12Br3F/c1-8-7-13(17)9(2)6-11(8)14(18)10-4-3-5-12(16)15(10)19/h3-7,14H,1-2H3
InChIKeyPJVVYKQFDVMSIG-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-bromo-3-[bromo-(2,5-dimethylphenyl)methyl]-2-fluorobenzene
CID 107958460
3-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylthiophene
CID 107958748
1,4-dibromo-2-[bromo-(3-bromo-2-fluorophenyl)methyl]benzene
CID 107958201
(3-bromo-2-fluorophenyl)-(4-fluoro-3,5-dimethylphenyl)methanol
CID 107955673
(3-bromo-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanol
CID 106648481
(3-bromo-2-fluorophenyl)-(2,4-difluoro-5-methylphenyl)methanol
CID 106648345
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 114020868
(3-bromo-2-fluorophenyl)-(2,6-dimethylphenyl)methanol
CID 106644550
(4-bromo-3,5-dimethylphenyl)-(3-bromo-2-fluorophenyl)methanamine
CID 106646192
(3-bromo-2-fluorophenyl)-(2-bromo-3-methylphenyl)methanamine
CID 107985569
N-[(4-bromo-2,5-dimethylphenyl)-(2-fluoro-3-methylphenyl)methyl]ethanamine
CID 81482342
(2,5-dibromo-4-methylphenyl)-(2,3-difluorophenyl)methanol
CID 81473865

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene?
The IUPAC name of 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene (CID 107958908) is 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene?
The canonical SMILES for 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene is Cc1cc(C(Br)c2cccc(Br)c2F)c(C)cc1Br.
What is the InChIKey of 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene?
The InChIKey is PJVVYKQFDVMSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br3F/c1-8-7-13(17)9(2)6-11(8)14(18)10-4-3-5-12(16)15(10)19/h3-7,14H,1-2H3.
What are the key properties of 1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene?
1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene 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-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene is sourced from PubChem (CID 107958908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).