5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione

C16H8F4O3 — CID 118000599

IUPAC5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(F)(F)C(F)(F)c3ccccc3)ccc21
InChIInChI=1S/C16H8F4O3/c17-15(18,9-4-2-1-3-5-9)16(19,20)10-6-7-11-12(8-10)14(22)23-13(11)21/h1-8H
InChIKeyPVOFLSXZLFHJCQ-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.88
Rot. Bonds3

About 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione

5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione (PubChem CID 118000599) has the molecular formula C16H8F4O3 and a molecular weight of 324.23 g/mol. Its IUPAC name is 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione
PubChem CID118000599
Molecular FormulaC16H8F4O3
Molecular Weight324.23 g/mol
Exact Mass324.04
IUPAC Name5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(F)(F)C(F)(F)c3ccccc3)ccc21
InChIInChI=1S/C16H8F4O3/c17-15(18,9-4-2-1-3-5-9)16(19,20)10-6-7-11-12(8-10)14(22)23-13(11)21/h1-8H
InChIKeyPVOFLSXZLFHJCQ-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

CID 6811
CID 6811
CID 88069
CID 88069
CID 75498
CID 75498
CID 75494
CID 75494
CID 95365
CID 95365
CID 98500
CID 98500
CID 678302
CID 678302
CID 642371
CID 642371
CID 700611
CID 700611
CID 21616
CID 21616
CID 21437
CID 21437
CID 69551
CID 69551

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione (CID 118000599) is 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(F)(F)C(F)(F)c3ccccc3)ccc21.
What is the InChIKey of 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione?
The InChIKey is PVOFLSXZLFHJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4O3/c17-15(18,9-4-2-1-3-5-9)16(19,20)10-6-7-11-12(8-10)14(22)23-13(11)21/h1-8H.
What are the key properties of 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione?
5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione has a molecular weight of 324.23 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 118000599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).