[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate

C12H8F14O2 — CID 172511249

About [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate

[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate (PubChem CID 172511249) has the molecular formula C12H8F14O2 and a molecular weight of 450.17 g/mol. Its IUPAC name is [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate.

Molecular Properties

• Compound Name: [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
• PubChem CID: 172511249
• Molecular Formula: C12H8F14O2
• Molecular Weight: 450.17 g/mol
• Exact Mass: 450.03
• IUPAC Name: [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
• SMILES: C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)F)C(F)(F)F
• InChI: InChI=1S/C12H8F14O2/c1-2-5(27)28-4-3-7(15,16)9(18,19)11(22,23)10(20,21)8(17,6(13)14)12(24,25)26/h2,6H,1,3-4H2
• InChIKey: NDZBDGSSJPULBA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.17
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate?

The IUPAC name of [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate (CID 172511249) is [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate.

What is the SMILES notation for [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate?

The canonical SMILES for [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)F)C(F)(F)F.

What is the InChIKey of [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate?

The InChIKey is NDZBDGSSJPULBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F14O2/c1-2-5(27)28-4-3-7(15,16)9(18,19)11(22,23)10(20,21)8(17,6(13)14)12(24,25)26/h2,6H,1,3-4H2.

What are the key properties of [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate?

[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate has a molecular weight of 450.17 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate is sourced from PubChem (CID 172511249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).