2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene

C9H9BrF2 — CID 54772269

IUPAC2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene
SMILESCc1ccc(C(C)(F)F)cc1Br
InChIInChI=1S/C9H9BrF2/c1-6-3-4-7(5-8(6)10)9(2,11)12/h3-5H,1-2H3
InChIKeyZJKPAVFYMPRJTK-UHFFFAOYSA-N
MW235.07 g/mol
LogP3.87
Rot. Bonds1

About 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene

2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene (PubChem CID 54772269) has the molecular formula C9H9BrF2 and a molecular weight of 235.07 g/mol. Its IUPAC name is 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene
PubChem CID54772269
Molecular FormulaC9H9BrF2
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene
SMILESCc1ccc(C(C)(F)F)cc1Br
InChIInChI=1S/C9H9BrF2/c1-6-3-4-7(5-8(6)10)9(2,11)12/h3-5H,1-2H3
InChIKeyZJKPAVFYMPRJTK-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene?
The IUPAC name of 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene (CID 54772269) is 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene?
The canonical SMILES for 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene is Cc1ccc(C(C)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene?
The InChIKey is ZJKPAVFYMPRJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2/c1-6-3-4-7(5-8(6)10)9(2,11)12/h3-5H,1-2H3.
What are the key properties of 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene?
2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene has a molecular weight of 235.07 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene is sourced from PubChem (CID 54772269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).