1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone

C10H9F3O2 — CID 171027246

IUPAC1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)cc(O)c1C
InChIInChI=1S/C10H9F3O2/c1-5-8(6(2)14)3-7(4-9(5)15)10(11,12)13/h3-4,15H,1-2H3
InChIKeyCPUAPANDPTVHAK-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.92
Rot. Bonds1

About 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone

1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 171027246) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone
PubChem CID171027246
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)cc(O)c1C
InChIInChI=1S/C10H9F3O2/c1-5-8(6(2)14)3-7(4-9(5)15)10(11,12)13/h3-4,15H,1-2H3
InChIKeyCPUAPANDPTVHAK-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone (CID 171027246) is 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(C(F)(F)F)cc(O)c1C.
What is the InChIKey of 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CPUAPANDPTVHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-5-8(6(2)14)3-7(4-9(5)15)10(11,12)13/h3-4,15H,1-2H3.
What are the key properties of 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone?
1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 218.17 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171027246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).