2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol

C12H15BrF2O2 — CID 116841202

IUPAC2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(F)(F)CO
InChIInChI=1S/C12H15BrF2O2/c1-6-7(2)11(17-4)9(8(3)10(6)13)12(14,15)5-16/h16H,5H2,1-4H3
InChIKeyUUWMAVBKTNPZCS-UHFFFAOYSA-N
MW309.15 g/mol
LogP3.47
Rot. Bonds3

About 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol

2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol (PubChem CID 116841202) has the molecular formula C12H15BrF2O2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol
PubChem CID116841202
Molecular FormulaC12H15BrF2O2
Molecular Weight309.15 g/mol
Exact Mass308.02
IUPAC Name2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(F)(F)CO
InChIInChI=1S/C12H15BrF2O2/c1-6-7(2)11(17-4)9(8(3)10(6)13)12(14,15)5-16/h16H,5H2,1-4H3
InChIKeyUUWMAVBKTNPZCS-UHFFFAOYSA-N
XLogP3.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol?
The IUPAC name of 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol (CID 116841202) is 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol.
What is the SMILES notation for 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol?
The canonical SMILES for 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol is COc1c(C)c(C)c(Br)c(C)c1C(F)(F)CO.
What is the InChIKey of 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol?
The InChIKey is UUWMAVBKTNPZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O2/c1-6-7(2)11(17-4)9(8(3)10(6)13)12(14,15)5-16/h16H,5H2,1-4H3.
What are the key properties of 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol?
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol has a molecular weight of 309.15 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2,2-difluoroethanol is sourced from PubChem (CID 116841202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).