3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one

C15H11F3O2 — CID 66713774

IUPAC3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(-c3ccccc3C(F)(F)F)c21
InChIInChI=1S/C15H11F3O2/c16-15(17,18)11-5-2-1-4-9(11)10-8-20-13-7-3-6-12(19)14(10)13/h1-2,4-5,8H,3,6-7H2
InChIKeyZMHDWSOYLRYUGE-UHFFFAOYSA-N
MW280.24 g/mol
LogP4.48
Rot. Bonds1

About 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 66713774) has the molecular formula C15H11F3O2 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID66713774
Molecular FormulaC15H11F3O2
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(-c3ccccc3C(F)(F)F)c21
InChIInChI=1S/C15H11F3O2/c16-15(17,18)11-5-2-1-4-9(11)10-8-20-13-7-3-6-12(19)14(10)13/h1-2,4-5,8H,3,6-7H2
InChIKeyZMHDWSOYLRYUGE-UHFFFAOYSA-N
XLogP4.48
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 66713774) is 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CCCc2occ(-c3ccccc3C(F)(F)F)c21.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is ZMHDWSOYLRYUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c16-15(17,18)11-5-2-1-4-9(11)10-8-20-13-7-3-6-12(19)14(10)13/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 280.24 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 66713774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).