trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate

C17F30O9 — CID 59509910

About trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate

trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate (PubChem CID 59509910) has the molecular formula C17F30O9 and a molecular weight of 918.12 g/mol. Its IUPAC name is trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate.

Molecular Properties

• Compound Name: trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate
• PubChem CID: 59509910
• Molecular Formula: C17F30O9
• Molecular Weight: 918.12 g/mol
• Exact Mass: 917.91
• IUPAC Name: trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate
• SMILES: O=C(OC(F)(F)F)C(F)(F)C(F)(F)OC(F)(F)C(C(F)(F)F)(C(F)(F)OC(F)(F)C(F)(F)C(=O)OC(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(=O)OC(F)(F)F
• InChI: InChI=1S/C17F30O9/c18-4(19,1(48)51-15(39,40)41)9(27,28)54-12(33,34)7(8(24,25)26,13(35,36)55-10(29,30)5(20,21)2(49)52-16(42,43)44)14(37,38)56-11(31,32)6(22,23)3(50)53-17(45,46)47
• InChIKey: NHBXRYIXDXOMNK-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.12
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate?

The IUPAC name of trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate (CID 59509910) is trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate.

What is the SMILES notation for trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate?

The canonical SMILES for trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate is O=C(OC(F)(F)F)C(F)(F)C(F)(F)OC(F)(F)C(C(F)(F)F)(C(F)(F)OC(F)(F)C(F)(F)C(=O)OC(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(=O)OC(F)(F)F.

What is the InChIKey of trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate?

The InChIKey is NHBXRYIXDXOMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17F30O9/c18-4(19,1(48)51-15(39,40)41)9(27,28)54-12(33,34)7(8(24,25)26,13(35,36)55-10(29,30)5(20,21)2(49)52-16(42,43)44)14(37,38)56-11(31,32)6(22,23)3(50)53-17(45,46)47.

What are the key properties of trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate?

trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate has a molecular weight of 918.12 g/mol, XLogP of 8.24, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trifluoromethyl 3-[2,2-bis[difluoro-[1,1,2,2-tetrafluoro-3-oxo-3-(trifluoromethoxy)propoxy]methyl]-1,1,3,3,3-pentafluoropropoxy]-2,2,3,3-tetrafluoropropanoate is sourced from PubChem (CID 59509910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).