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

C15H13BrClF — CID 58330434

IUPAC1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene
SMILESCc1cc(C)c(Cc2cccc(Cl)c2F)cc1Br
InChIInChI=1S/C15H13BrClF/c1-9-6-10(2)13(16)8-12(9)7-11-4-3-5-14(17)15(11)18/h3-6,8H,7H2,1-2H3
InChIKeyJLQAAFVIMGSUDT-UHFFFAOYSA-N
MW327.62 g/mol
LogP5.45
Rot. Bonds2

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

1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene (PubChem CID 58330434) has the molecular formula C15H13BrClF and a molecular weight of 327.62 g/mol. Its IUPAC name is 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene
PubChem CID58330434
Molecular FormulaC15H13BrClF
Molecular Weight327.62 g/mol
Exact Mass325.99
IUPAC Name1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene
SMILESCc1cc(C)c(Cc2cccc(Cl)c2F)cc1Br
InChIInChI=1S/C15H13BrClF/c1-9-6-10(2)13(16)8-12(9)7-11-4-3-5-14(17)15(11)18/h3-6,8H,7H2,1-2H3
InChIKeyJLQAAFVIMGSUDT-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.62
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene?
The IUPAC name of 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene (CID 58330434) is 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene is Cc1cc(C)c(Cc2cccc(Cl)c2F)cc1Br.
What is the InChIKey of 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene?
The InChIKey is JLQAAFVIMGSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF/c1-9-6-10(2)13(16)8-12(9)7-11-4-3-5-14(17)15(11)18/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene?
1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene has a molecular weight of 327.62 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene is sourced from PubChem (CID 58330434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).