1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene

C8H6BrF3 — CID 77134458

IUPAC1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene
SMILESCc1c(F)c(C)c(Br)c(F)c1F
InChIInChI=1S/C8H6BrF3/c1-3-5(9)8(12)7(11)4(2)6(3)10/h1-2H3
InChIKeyYTUCYVYXGPVEIG-UHFFFAOYSA-N
MW239.03 g/mol
LogP3.48
Rot. Bonds

About 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene

1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene (PubChem CID 77134458) has the molecular formula C8H6BrF3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene
PubChem CID77134458
Molecular FormulaC8H6BrF3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene
SMILESCc1c(F)c(C)c(Br)c(F)c1F
InChIInChI=1S/C8H6BrF3/c1-3-5(9)8(12)7(11)4(2)6(3)10/h1-2H3
InChIKeyYTUCYVYXGPVEIG-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene?
The IUPAC name of 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene (CID 77134458) is 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene.
What is the SMILES notation for 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene?
The canonical SMILES for 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene is Cc1c(F)c(C)c(Br)c(F)c1F.
What is the InChIKey of 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene?
The InChIKey is YTUCYVYXGPVEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3/c1-3-5(9)8(12)7(11)4(2)6(3)10/h1-2H3.
What are the key properties of 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene?
1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene has a molecular weight of 239.03 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene is sourced from PubChem (CID 77134458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).