2-bromo-1,3-difluoro-5-propan-2-ylbenzene

C9H9BrF2 — CID 59578546

IUPAC2-bromo-1,3-difluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C9H9BrF2/c1-5(2)6-3-7(11)9(10)8(12)4-6/h3-5H,1-2H3
InChIKeyIJHRAXVCIHLTFO-UHFFFAOYSA-N
MW235.07 g/mol
LogP3.85
Rot. Bonds1

About 2-bromo-1,3-difluoro-5-propan-2-ylbenzene

2-bromo-1,3-difluoro-5-propan-2-ylbenzene (PubChem CID 59578546) has the molecular formula C9H9BrF2 and a molecular weight of 235.07 g/mol. Its IUPAC name is 2-bromo-1,3-difluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name2-bromo-1,3-difluoro-5-propan-2-ylbenzene
PubChem CID59578546
Molecular FormulaC9H9BrF2
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name2-bromo-1,3-difluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C9H9BrF2/c1-5(2)6-3-7(11)9(10)8(12)4-6/h3-5H,1-2H3
InChIKeyIJHRAXVCIHLTFO-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-difluoro-5-propan-2-ylbenzene?
The IUPAC name of 2-bromo-1,3-difluoro-5-propan-2-ylbenzene (CID 59578546) is 2-bromo-1,3-difluoro-5-propan-2-ylbenzene.
What is the SMILES notation for 2-bromo-1,3-difluoro-5-propan-2-ylbenzene?
The canonical SMILES for 2-bromo-1,3-difluoro-5-propan-2-ylbenzene is CC(C)c1cc(F)c(Br)c(F)c1.
What is the InChIKey of 2-bromo-1,3-difluoro-5-propan-2-ylbenzene?
The InChIKey is IJHRAXVCIHLTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2/c1-5(2)6-3-7(11)9(10)8(12)4-6/h3-5H,1-2H3.
What are the key properties of 2-bromo-1,3-difluoro-5-propan-2-ylbenzene?
2-bromo-1,3-difluoro-5-propan-2-ylbenzene has a molecular weight of 235.07 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-difluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 59578546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).