2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone

C13H15F3O — CID 58319565

IUPAC2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone
SMILESCc1c(C)c(C)c(C(=O)C(F)(F)F)c(C)c1C
InChIInChI=1S/C13H15F3O/c1-6-7(2)9(4)11(10(5)8(6)3)12(17)13(14,15)16/h1-5H3
InChIKeySMEOMNQIONZAKD-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.97
Rot. Bonds1

About 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone

2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone (PubChem CID 58319565) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone
PubChem CID58319565
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone
SMILESCc1c(C)c(C)c(C(=O)C(F)(F)F)c(C)c1C
InChIInChI=1S/C13H15F3O/c1-6-7(2)9(4)11(10(5)8(6)3)12(17)13(14,15)16/h1-5H3
InChIKeySMEOMNQIONZAKD-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone (CID 58319565) is 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone is Cc1c(C)c(C)c(C(=O)C(F)(F)F)c(C)c1C.
What is the InChIKey of 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone?
The InChIKey is SMEOMNQIONZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-6-7(2)9(4)11(10(5)8(6)3)12(17)13(14,15)16/h1-5H3.
What are the key properties of 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone?
2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone has a molecular weight of 244.26 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanone is sourced from PubChem (CID 58319565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).