ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate

C13H5F13O2 — CID 12540844

IUPACethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(c1c(F)c(F)c(C(F)(F)F)c(F)c1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H5F13O2/c1-2-28-9(27)10(12(21,22)23,13(24,25)26)3-5(14)7(16)4(11(18,19)20)8(17)6(3)15/h2H2,1H3
InChIKeyJFSGWYVPVJYVKD-UHFFFAOYSA-N
MW440.16 g/mol
LogP5.19
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate

ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate (PubChem CID 12540844) has the molecular formula C13H5F13O2 and a molecular weight of 440.16 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate
PubChem CID12540844
Molecular FormulaC13H5F13O2
Molecular Weight440.16 g/mol
Exact Mass440.01
IUPAC Nameethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(c1c(F)c(F)c(C(F)(F)F)c(F)c1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H5F13O2/c1-2-28-9(27)10(12(21,22)23,13(24,25)26)3-5(14)7(16)4(11(18,19)20)8(17)6(3)15/h2H2,1H3
InChIKeyJFSGWYVPVJYVKD-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.16
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate (CID 12540844) is ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate is CCOC(=O)C(c1c(F)c(F)c(C(F)(F)F)c(F)c1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate?
The InChIKey is JFSGWYVPVJYVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F13O2/c1-2-28-9(27)10(12(21,22)23,13(24,25)26)3-5(14)7(16)4(11(18,19)20)8(17)6(3)15/h2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate?
ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate has a molecular weight of 440.16 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 12540844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).