(3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

C17H9F17O4 — CID 71672563

IUPAC(3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESCc1ccc(OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C17H9F17O4/c1-6-3-4-8(5-7(6)2)36-9(35)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h3-5H,1-2H3
InChIKeyGHCHLARLXRIXQO-UHFFFAOYSA-N
MW600.22 g/mol
LogP7.08
Rot. Bonds8

About (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

(3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (PubChem CID 71672563) has the molecular formula C17H9F17O4 and a molecular weight of 600.22 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
PubChem CID71672563
Molecular FormulaC17H9F17O4
Molecular Weight600.22 g/mol
Exact Mass600.02
IUPAC Name(3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESCc1ccc(OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C17H9F17O4/c1-6-3-4-8(5-7(6)2)36-9(35)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h3-5H,1-2H3
InChIKeyGHCHLARLXRIXQO-UHFFFAOYSA-N
XLogP7.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.22
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The IUPAC name of (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (CID 71672563) is (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.
What is the SMILES notation for (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The canonical SMILES for (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is Cc1ccc(OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The InChIKey is GHCHLARLXRIXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F17O4/c1-6-3-4-8(5-7(6)2)36-9(35)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h3-5H,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
(3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate has a molecular weight of 600.22 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is sourced from PubChem (CID 71672563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).