diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate

C18H19F7O4 — CID 164682767

IUPACdiethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H19F7O4/c1-3-28-14(26)13(15(27)29-4-2)12(11-8-6-5-7-9-11)10-16(19,17(20,21)22)18(23,24)25/h5-9,12-13H,3-4,10H2,1-2H3
InChIKeyOZPNLVNGFQOEQJ-UHFFFAOYSA-N
MW432.33 g/mol
LogP4.74
Rot. Bonds8

About diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate

diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate (PubChem CID 164682767) has the molecular formula C18H19F7O4 and a molecular weight of 432.33 g/mol. Its IUPAC name is diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate
PubChem CID164682767
Molecular FormulaC18H19F7O4
Molecular Weight432.33 g/mol
Exact Mass432.12
IUPAC Namediethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H19F7O4/c1-3-28-14(26)13(15(27)29-4-2)12(11-8-6-5-7-9-11)10-16(19,17(20,21)22)18(23,24)25/h5-9,12-13H,3-4,10H2,1-2H3
InChIKeyOZPNLVNGFQOEQJ-UHFFFAOYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate?
The IUPAC name of diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate (CID 164682767) is diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate.
What is the SMILES notation for diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate?
The canonical SMILES for diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate?
The InChIKey is OZPNLVNGFQOEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F7O4/c1-3-28-14(26)13(15(27)29-4-2)12(11-8-6-5-7-9-11)10-16(19,17(20,21)22)18(23,24)25/h5-9,12-13H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate?
diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate has a molecular weight of 432.33 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate is sourced from PubChem (CID 164682767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).