1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone

C10H8BrF3O2 — CID 171000680

IUPAC1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(C)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H8BrF3O2/c1-5-3-7(6(2)15)8(11)4-9(5)16-10(12,13)14/h3-4H,1-2H3
InChIKeyOTGBQPPUSAWPIU-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.86
Rot. Bonds2

About 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone

1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171000680) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID171000680
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(C)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H8BrF3O2/c1-5-3-7(6(2)15)8(11)4-9(5)16-10(12,13)14/h3-4H,1-2H3
InChIKeyOTGBQPPUSAWPIU-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone (CID 171000680) is 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1cc(C)c(OC(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is OTGBQPPUSAWPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-5-3-7(6(2)15)8(11)4-9(5)16-10(12,13)14/h3-4H,1-2H3.
What are the key properties of 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone?
1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 297.07 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171000680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).