4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one

C12H9F3O3 — CID 154702663

IUPAC4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one
SMILESCC1=CC(Oc2ccccc2C(F)(F)F)OC1=O
InChIInChI=1S/C12H9F3O3/c1-7-6-10(18-11(7)16)17-9-5-3-2-4-8(9)12(13,14)15/h2-6,10H,1H3
InChIKeyBTMVJVUCGDHLHQ-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.91
Rot. Bonds2

About 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one

4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one (PubChem CID 154702663) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one
PubChem CID154702663
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one
SMILESCC1=CC(Oc2ccccc2C(F)(F)F)OC1=O
InChIInChI=1S/C12H9F3O3/c1-7-6-10(18-11(7)16)17-9-5-3-2-4-8(9)12(13,14)15/h2-6,10H,1H3
InChIKeyBTMVJVUCGDHLHQ-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one?
The IUPAC name of 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one (CID 154702663) is 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one.
What is the SMILES notation for 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one?
The canonical SMILES for 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one is CC1=CC(Oc2ccccc2C(F)(F)F)OC1=O.
What is the InChIKey of 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one?
The InChIKey is BTMVJVUCGDHLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-7-6-10(18-11(7)16)17-9-5-3-2-4-8(9)12(13,14)15/h2-6,10H,1H3.
What are the key properties of 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one?
4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one has a molecular weight of 258.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one is sourced from PubChem (CID 154702663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).