3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid

C10H7F3O4 — CID 175944203

IUPAC3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C1([2H])OC(=O)c2ccccc21
InChIInChI=1S/C8H6O2.C2HF3O2/c9-8-7-4-2-1-3-6(7)5-10-8;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7)/i5D2;
InChIKeyFCJZPNTXZWHOND-QPMNBSDMSA-N
MW250.17 g/mol
LogP1.99
Rot. Bonds

About 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid

3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid (PubChem CID 175944203) has the molecular formula C10H7F3O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
PubChem CID175944203
Molecular FormulaC10H7F3O4
Molecular Weight250.17 g/mol
Exact Mass250.04
IUPAC Name3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C1([2H])OC(=O)c2ccccc21
InChIInChI=1S/C8H6O2.C2HF3O2/c9-8-7-4-2-1-3-6(7)5-10-8;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7)/i5D2;
InChIKeyFCJZPNTXZWHOND-QPMNBSDMSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid (CID 175944203) is 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C1([2H])OC(=O)c2ccccc21.
What is the InChIKey of 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FCJZPNTXZWHOND-QPMNBSDMSA-N. The full InChI is InChI=1S/C8H6O2.C2HF3O2/c9-8-7-4-2-1-3-6(7)5-10-8;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7)/i5D2;.
What are the key properties of 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid?
3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 250.17 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175944203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).