CID 131873391

C16H8F6MnO6 — CID 131873391

IUPAC—
SMILESO=C([CH-]C(=O)C(F)(F)F)c1ccco1.O=C([CH-]C(=O)C(F)(F)F)c1ccco1.[Mn+2]
InChIInChI=1S/2C8H4F3O3.Mn/c2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2*1-4H;/q2*-1;+2
InChIKeyQZJJYGTTXARPFI-UHFFFAOYSA-N
MW465.16 g/mol
LogP3.59
Rot. Bonds6

About CID 131873391

CID 131873391 (PubChem CID 131873391) has the molecular formula C16H8F6MnO6 and a molecular weight of 465.16 g/mol.

Molecular Properties

Compound NameCID 131873391
PubChem CID131873391
Molecular FormulaC16H8F6MnO6
Molecular Weight465.16 g/mol
Exact Mass464.96
IUPAC Name—
SMILESO=C([CH-]C(=O)C(F)(F)F)c1ccco1.O=C([CH-]C(=O)C(F)(F)F)c1ccco1.[Mn+2]
InChIInChI=1S/2C8H4F3O3.Mn/c2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2*1-4H;/q2*-1;+2
InChIKeyQZJJYGTTXARPFI-UHFFFAOYSA-N
XLogP3.59
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 131873391?
The IUPAC name of CID 131873391 (CID 131873391) is not available.
What is the SMILES notation for CID 131873391?
The canonical SMILES for CID 131873391 is O=C([CH-]C(=O)C(F)(F)F)c1ccco1.O=C([CH-]C(=O)C(F)(F)F)c1ccco1.[Mn+2].
What is the InChIKey of CID 131873391?
The InChIKey is QZJJYGTTXARPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4F3O3.Mn/c2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2*1-4H;/q2*-1;+2.
What are the key properties of CID 131873391?
CID 131873391 has a molecular weight of 465.16 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131873391 is sourced from PubChem (CID 131873391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).