5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid

C18H12F22O6 — CID 58963633

IUPAC5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid
SMILESO=C(O)CCC(C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)C(CCC(=O)O)(C(F)(F)F)C(F)(F)C(F)(F)OC(F)C(F)(F)F
InChIInChI=1S/C18H12F22O6/c19-8(11(22,23)24)45-18(39,40)12(25,26)9(14(28,29)30,4-3-7(43)44)5(1-2-6(41)42)10(20,21)17(37,38)46-13(27,15(31,32)33)16(34,35)36/h5,8H,1-4H2,(H,41,42)(H,43,44)
InChIKeyFTTLBBPUIKJMRX-UHFFFAOYSA-N
MW742.24 g/mol
LogP8.02
Rot. Bonds15

About 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid

5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid (PubChem CID 58963633) has the molecular formula C18H12F22O6 and a molecular weight of 742.24 g/mol. Its IUPAC name is 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid.

Molecular Properties

Compound Name5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid
PubChem CID58963633
Molecular FormulaC18H12F22O6
Molecular Weight742.24 g/mol
Exact Mass742.03
IUPAC Name5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid
SMILESO=C(O)CCC(C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)C(CCC(=O)O)(C(F)(F)F)C(F)(F)C(F)(F)OC(F)C(F)(F)F
InChIInChI=1S/C18H12F22O6/c19-8(11(22,23)24)45-18(39,40)12(25,26)9(14(28,29)30,4-3-7(43)44)5(1-2-6(41)42)10(20,21)17(37,38)46-13(27,15(31,32)33)16(34,35)36/h5,8H,1-4H2,(H,41,42)(H,43,44)
InChIKeyFTTLBBPUIKJMRX-UHFFFAOYSA-N
XLogP8.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.24
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid?
The IUPAC name of 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid (CID 58963633) is 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid.
What is the SMILES notation for 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid?
The canonical SMILES for 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid is O=C(O)CCC(C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)C(CCC(=O)O)(C(F)(F)F)C(F)(F)C(F)(F)OC(F)C(F)(F)F.
What is the InChIKey of 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid?
The InChIKey is FTTLBBPUIKJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F22O6/c19-8(11(22,23)24)45-18(39,40)12(25,26)9(14(28,29)30,4-3-7(43)44)5(1-2-6(41)42)10(20,21)17(37,38)46-13(27,15(31,32)33)16(34,35)36/h5,8H,1-4H2,(H,41,42)(H,43,44).
What are the key properties of 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid?
5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid has a molecular weight of 742.24 g/mol, XLogP of 8.02, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl]-4-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethyl]-4-(trifluoromethyl)octanedioic acid is sourced from PubChem (CID 58963633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).