2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one

C12H11F3O2 — CID 172506984

IUPAC2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one
SMILESCCCC1Oc2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H11F3O2/c1-2-3-9-11(16)8-5-4-7(12(13,14)15)6-10(8)17-9/h4-6,9H,2-3H2,1H3
InChIKeyMRIYMLNXFSNTEE-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.45
Rot. Bonds2

About 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one

2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one (PubChem CID 172506984) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one
PubChem CID172506984
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one
SMILESCCCC1Oc2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H11F3O2/c1-2-3-9-11(16)8-5-4-7(12(13,14)15)6-10(8)17-9/h4-6,9H,2-3H2,1H3
InChIKeyMRIYMLNXFSNTEE-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one?
The IUPAC name of 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one (CID 172506984) is 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one?
The canonical SMILES for 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one is CCCC1Oc2cc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one?
The InChIKey is MRIYMLNXFSNTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-2-3-9-11(16)8-5-4-7(12(13,14)15)6-10(8)17-9/h4-6,9H,2-3H2,1H3.
What are the key properties of 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one?
2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one has a molecular weight of 244.21 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one is sourced from PubChem (CID 172506984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).