3-(trifluoromethyl)-3H-2-benzofuran-1-one

C9H5F3O2 — CID 12546977

IUPAC3-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OC(C(F)(F)F)c2ccccc21
InChIInChI=1S/C9H5F3O2/c10-9(11,12)7-5-3-1-2-4-6(5)8(13)14-7/h1-4,7H
InChIKeyVXXWABVZYYFDNZ-UHFFFAOYSA-N
MW202.13 g/mol
LogP2.46
Rot. Bonds

About 3-(trifluoromethyl)-3H-2-benzofuran-1-one

3-(trifluoromethyl)-3H-2-benzofuran-1-one (PubChem CID 12546977) has the molecular formula C9H5F3O2 and a molecular weight of 202.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-3H-2-benzofuran-1-one
PubChem CID12546977
Molecular FormulaC9H5F3O2
Molecular Weight202.13 g/mol
Exact Mass202.02
IUPAC Name3-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OC(C(F)(F)F)c2ccccc21
InChIInChI=1S/C9H5F3O2/c10-9(11,12)7-5-3-1-2-4-6(5)8(13)14-7/h1-4,7H
InChIKeyVXXWABVZYYFDNZ-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(trifluoromethyl)-3H-2-benzofuran-1-one (CID 12546977) is 3-(trifluoromethyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(trifluoromethyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(trifluoromethyl)-3H-2-benzofuran-1-one is O=C1OC(C(F)(F)F)c2ccccc21.
What is the InChIKey of 3-(trifluoromethyl)-3H-2-benzofuran-1-one?
The InChIKey is VXXWABVZYYFDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O2/c10-9(11,12)7-5-3-1-2-4-6(5)8(13)14-7/h1-4,7H.
What are the key properties of 3-(trifluoromethyl)-3H-2-benzofuran-1-one?
3-(trifluoromethyl)-3H-2-benzofuran-1-one has a molecular weight of 202.13 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 12546977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).