2-benzofuran-1,3-dione;1,1,1-trifluorodecane

C18H23F3O3 — CID 161130637

IUPAC2-benzofuran-1,3-dione;1,1,1-trifluorodecane
SMILESCCCCCCCCCC(F)(F)F.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C10H19F3.C8H4O3/c1-2-3-4-5-6-7-8-9-10(11,12)13;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-9H2,1H3;1-4H
InChIKeyUMDCUFWYTLGWFJ-UHFFFAOYSA-N
MW344.37 g/mol
LogP5.69
Rot. Bonds7

About 2-benzofuran-1,3-dione;1,1,1-trifluorodecane

2-benzofuran-1,3-dione;1,1,1-trifluorodecane (PubChem CID 161130637) has the molecular formula C18H23F3O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;1,1,1-trifluorodecane.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;1,1,1-trifluorodecane
PubChem CID161130637
Molecular FormulaC18H23F3O3
Molecular Weight344.37 g/mol
Exact Mass344.16
IUPAC Name2-benzofuran-1,3-dione;1,1,1-trifluorodecane
SMILESCCCCCCCCCC(F)(F)F.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C10H19F3.C8H4O3/c1-2-3-4-5-6-7-8-9-10(11,12)13;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-9H2,1H3;1-4H
InChIKeyUMDCUFWYTLGWFJ-UHFFFAOYSA-N
XLogP5.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Phthalic Anhydride
CID 6811
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Dipropyl phthalate
CID 8559

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;1,1,1-trifluorodecane?
The IUPAC name of 2-benzofuran-1,3-dione;1,1,1-trifluorodecane (CID 161130637) is 2-benzofuran-1,3-dione;1,1,1-trifluorodecane.
What is the SMILES notation for 2-benzofuran-1,3-dione;1,1,1-trifluorodecane?
The canonical SMILES for 2-benzofuran-1,3-dione;1,1,1-trifluorodecane is CCCCCCCCCC(F)(F)F.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;1,1,1-trifluorodecane?
The InChIKey is UMDCUFWYTLGWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3.C8H4O3/c1-2-3-4-5-6-7-8-9-10(11,12)13;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-9H2,1H3;1-4H.
What are the key properties of 2-benzofuran-1,3-dione;1,1,1-trifluorodecane?
2-benzofuran-1,3-dione;1,1,1-trifluorodecane has a molecular weight of 344.37 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;1,1,1-trifluorodecane is sourced from PubChem (CID 161130637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).