1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one

C11H10BrF3O3S — CID 176622073

IUPAC1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(Br)cc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O3S/c1-6(2)10(16)7-3-8(12)5-9(4-7)19(17,18)11(13,14)15/h3-6H,1-2H3
InChIKeyUMNQYEPYZCAXRU-UHFFFAOYSA-N
MW359.16 g/mol
LogP3.58
Rot. Bonds3

About 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one

1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one (PubChem CID 176622073) has the molecular formula C11H10BrF3O3S and a molecular weight of 359.16 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one
PubChem CID176622073
Molecular FormulaC11H10BrF3O3S
Molecular Weight359.16 g/mol
Exact Mass357.95
IUPAC Name1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(Br)cc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O3S/c1-6(2)10(16)7-3-8(12)5-9(4-7)19(17,18)11(13,14)15/h3-6H,1-2H3
InChIKeyUMNQYEPYZCAXRU-UHFFFAOYSA-N
XLogP3.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one (CID 176622073) is 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1cc(Br)cc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one?
The InChIKey is UMNQYEPYZCAXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3S/c1-6(2)10(16)7-3-8(12)5-9(4-7)19(17,18)11(13,14)15/h3-6H,1-2H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one?
1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one has a molecular weight of 359.16 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 176622073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).