OZMQSXSAMSQLDU-UHFFFAOYSA-N

C₆H₄F₆O₃ — CID 139981517

About OZMQSXSAMSQLDU-UHFFFAOYSA-N

OZMQSXSAMSQLDU-UHFFFAOYSA-N (PubChem CID 139981517) has the molecular formula C₆H₄F₆O₃ and a molecular weight of 238.08 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate.

Molecular Properties

• Compound Name: OZMQSXSAMSQLDU-UHFFFAOYSA-N
• PubChem CID: 139981517
• Molecular Formula: C₆H₄F₆O₃
• Molecular Weight: 238.08 g/mol
• Exact Mass: 238.01
• IUPAC Name: [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate
• SMILES: C=CC(=O)OC(OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H4F6O3/c1-2-3(13)14-4(5(7,8)9)15-6(10,11)12/h2,4H,1H2
• InChIKey: OZMQSXSAMSQLDU-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.08
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of OZMQSXSAMSQLDU-UHFFFAOYSA-N?

The IUPAC name of OZMQSXSAMSQLDU-UHFFFAOYSA-N (CID 139981517) is [2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate.

What is the SMILES notation for OZMQSXSAMSQLDU-UHFFFAOYSA-N?

The canonical SMILES for OZMQSXSAMSQLDU-UHFFFAOYSA-N is C=CC(=O)OC(OC(F)(F)F)C(F)(F)F.

What is the InChIKey of OZMQSXSAMSQLDU-UHFFFAOYSA-N?

The InChIKey is OZMQSXSAMSQLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O3/c1-2-3(13)14-4(5(7,8)9)15-6(10,11)12/h2,4H,1H2.

What are the key properties of OZMQSXSAMSQLDU-UHFFFAOYSA-N?

OZMQSXSAMSQLDU-UHFFFAOYSA-N has a molecular weight of 238.08 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for OZMQSXSAMSQLDU-UHFFFAOYSA-N is sourced from PubChem (CID 139981517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139981517 — identifiers, structure, computed properties (public domain)

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