1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene

C8H6BrF3 — CID 131267533

IUPAC1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene
SMILESCc1c(Br)cc(F)cc1C(F)F
InChIInChI=1S/C8H6BrF3/c1-4-6(8(11)12)2-5(10)3-7(4)9/h2-3,8H,1H3
InChIKeyXXXSAXFFOSBUEV-UHFFFAOYSA-N
MW239.03 g/mol
LogP3.83
Rot. Bonds1

About 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene

1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene (PubChem CID 131267533) has the molecular formula C8H6BrF3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene
PubChem CID131267533
Molecular FormulaC8H6BrF3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene
SMILESCc1c(Br)cc(F)cc1C(F)F
InChIInChI=1S/C8H6BrF3/c1-4-6(8(11)12)2-5(10)3-7(4)9/h2-3,8H,1H3
InChIKeyXXXSAXFFOSBUEV-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene?
The IUPAC name of 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene (CID 131267533) is 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene?
The canonical SMILES for 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene is Cc1c(Br)cc(F)cc1C(F)F.
What is the InChIKey of 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene?
The InChIKey is XXXSAXFFOSBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3/c1-4-6(8(11)12)2-5(10)3-7(4)9/h2-3,8H,1H3.
What are the key properties of 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene?
1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene has a molecular weight of 239.03 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(difluoromethyl)-5-fluoro-2-methylbenzene is sourced from PubChem (CID 131267533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).