3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one

C16H13FO2 — CID 102110884

IUPAC3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one
SMILESCc1ccc2c(c1)C(F)(Cc1ccccc1)C(=O)O2
InChIInChI=1S/C16H13FO2/c1-11-7-8-14-13(9-11)16(17,15(18)19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeySUJJADGNFLWFKO-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.32
Rot. Bonds2

About 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one

3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one (PubChem CID 102110884) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one.

Molecular Properties

Compound Name3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one
PubChem CID102110884
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one
SMILESCc1ccc2c(c1)C(F)(Cc1ccccc1)C(=O)O2
InChIInChI=1S/C16H13FO2/c1-11-7-8-14-13(9-11)16(17,15(18)19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeySUJJADGNFLWFKO-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one?
The IUPAC name of 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one (CID 102110884) is 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one.
What is the SMILES notation for 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one?
The canonical SMILES for 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one is Cc1ccc2c(c1)C(F)(Cc1ccccc1)C(=O)O2.
What is the InChIKey of 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one?
The InChIKey is SUJJADGNFLWFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2/c1-11-7-8-14-13(9-11)16(17,15(18)19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one?
3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one has a molecular weight of 256.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-fluoro-5-methyl-1-benzofuran-2-one is sourced from PubChem (CID 102110884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).