4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one

C8H9F3O3 — CID 174496612

IUPAC4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one
SMILESCC1(C(F)(F)F)COC=CC(=O)C1O
InChIInChI=1S/C8H9F3O3/c1-7(8(9,10)11)4-14-3-2-5(12)6(7)13/h2-3,6,13H,4H2,1H3
InChIKeyRHKYHQOJSLBWDI-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.03
Rot. Bonds

About 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one

4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one (PubChem CID 174496612) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one
PubChem CID174496612
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one
SMILESCC1(C(F)(F)F)COC=CC(=O)C1O
InChIInChI=1S/C8H9F3O3/c1-7(8(9,10)11)4-14-3-2-5(12)6(7)13/h2-3,6,13H,4H2,1H3
InChIKeyRHKYHQOJSLBWDI-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one?
The IUPAC name of 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one (CID 174496612) is 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one.
What is the SMILES notation for 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one?
The canonical SMILES for 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one is CC1(C(F)(F)F)COC=CC(=O)C1O.
What is the InChIKey of 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one?
The InChIKey is RHKYHQOJSLBWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-7(8(9,10)11)4-14-3-2-5(12)6(7)13/h2-3,6,13H,4H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one?
4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one has a molecular weight of 210.15 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one is sourced from PubChem (CID 174496612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).