2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate

C17H23F7O4 — CID 59741568

IUPAC2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
SMILESCC1OC2CCCCC2OC1CC(C)(C(=O)OCC(F)(F)C(F)F)C(F)(F)F
InChIInChI=1S/C17H23F7O4/c1-9-12(28-11-6-4-3-5-10(11)27-9)7-15(2,17(22,23)24)14(25)26-8-16(20,21)13(18)19/h9-13H,3-8H2,1-2H3
InChIKeyWXSOYOLMIUZDHN-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.50
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate

2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate (PubChem CID 59741568) has the molecular formula C17H23F7O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
PubChem CID59741568
Molecular FormulaC17H23F7O4
Molecular Weight424.35 g/mol
Exact Mass424.15
IUPAC Name2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
SMILESCC1OC2CCCCC2OC1CC(C)(C(=O)OCC(F)(F)C(F)F)C(F)(F)F
InChIInChI=1S/C17H23F7O4/c1-9-12(28-11-6-4-3-5-10(11)27-9)7-15(2,17(22,23)24)14(25)26-8-16(20,21)13(18)19/h9-13H,3-8H2,1-2H3
InChIKeyWXSOYOLMIUZDHN-UHFFFAOYSA-N
XLogP4.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate (CID 59741568) is 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate is CC1OC2CCCCC2OC1CC(C)(C(=O)OCC(F)(F)C(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate?
The InChIKey is WXSOYOLMIUZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F7O4/c1-9-12(28-11-6-4-3-5-10(11)27-9)7-15(2,17(22,23)24)14(25)26-8-16(20,21)13(18)19/h9-13H,3-8H2,1-2H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate?
2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate has a molecular weight of 424.35 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate is sourced from PubChem (CID 59741568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).