3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one

C12H9F3O2 — CID 117059067

IUPAC3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESCC1=C(c2cccc(C(F)(F)F)c2)C(=O)OC1
InChIInChI=1S/C12H9F3O2/c1-7-6-17-11(16)10(7)8-3-2-4-9(5-8)12(13,14)15/h2-5H,6H2,1H3
InChIKeyAPHGTJAKJOPBGL-UHFFFAOYSA-N
MW242.20 g/mol
LogP3.04
Rot. Bonds1

About 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one

3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one (PubChem CID 117059067) has the molecular formula C12H9F3O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one
PubChem CID117059067
Molecular FormulaC12H9F3O2
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESCC1=C(c2cccc(C(F)(F)F)c2)C(=O)OC1
InChIInChI=1S/C12H9F3O2/c1-7-6-17-11(16)10(7)8-3-2-4-9(5-8)12(13,14)15/h2-5H,6H2,1H3
InChIKeyAPHGTJAKJOPBGL-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one (CID 117059067) is 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one is CC1=C(c2cccc(C(F)(F)F)c2)C(=O)OC1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one?
The InChIKey is APHGTJAKJOPBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2/c1-7-6-17-11(16)10(7)8-3-2-4-9(5-8)12(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one?
3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one has a molecular weight of 242.20 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one is sourced from PubChem (CID 117059067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).