2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone

C12H13BrF2O — CID 146008012

IUPAC2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(C(=O)C(F)(F)Br)c1C
InChIInChI=1S/C12H13BrF2O/c1-6-5-7(2)9(4)10(8(6)3)11(16)12(13,14)15/h5H,1-4H3
InChIKeyBCBIFXLCGZQEHC-UHFFFAOYSA-N
MW291.14 g/mol
LogP4.09
Rot. Bonds2

About 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone

2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone (PubChem CID 146008012) has the molecular formula C12H13BrF2O and a molecular weight of 291.14 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone
PubChem CID146008012
Molecular FormulaC12H13BrF2O
Molecular Weight291.14 g/mol
Exact Mass290.01
IUPAC Name2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(C(=O)C(F)(F)Br)c1C
InChIInChI=1S/C12H13BrF2O/c1-6-5-7(2)9(4)10(8(6)3)11(16)12(13,14)15/h5H,1-4H3
InChIKeyBCBIFXLCGZQEHC-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone?
The IUPAC name of 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone (CID 146008012) is 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone?
The canonical SMILES for 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone is Cc1cc(C)c(C)c(C(=O)C(F)(F)Br)c1C.
What is the InChIKey of 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone?
The InChIKey is BCBIFXLCGZQEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c1-6-5-7(2)9(4)10(8(6)3)11(16)12(13,14)15/h5H,1-4H3.
What are the key properties of 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone?
2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone has a molecular weight of 291.14 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 146008012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).