triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate

C14H17F5O6 — CID 10339472

IUPACtriethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(=C(F)F)C(F)(F)F
InChIInChI=1S/C14H17F5O6/c1-4-23-11(20)7(9(10(15)16)14(17,18)19)8(12(21)24-5-2)13(22)25-6-3/h7-8H,4-6H2,1-3H3
InChIKeyIOOHEOUBGXSHPT-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.62
Rot. Bonds8

About triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate

triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate (PubChem CID 10339472) has the molecular formula C14H17F5O6 and a molecular weight of 376.27 g/mol. Its IUPAC name is triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate
PubChem CID10339472
Molecular FormulaC14H17F5O6
Molecular Weight376.27 g/mol
Exact Mass376.09
IUPAC Nametriethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(=C(F)F)C(F)(F)F
InChIInChI=1S/C14H17F5O6/c1-4-23-11(20)7(9(10(15)16)14(17,18)19)8(12(21)24-5-2)13(22)25-6-3/h7-8H,4-6H2,1-3H3
InChIKeyIOOHEOUBGXSHPT-UHFFFAOYSA-N
XLogP2.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate
CID 11741436
Triethyl 3-methylbut-3-ene-1,1,2-tricarboxylate
CID 88762273

Frequently Asked Questions

What is the IUPAC name of triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate?
The IUPAC name of triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate (CID 10339472) is triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(=C(F)F)C(F)(F)F.
What is the InChIKey of triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate?
The InChIKey is IOOHEOUBGXSHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O6/c1-4-23-11(20)7(9(10(15)16)14(17,18)19)8(12(21)24-5-2)13(22)25-6-3/h7-8H,4-6H2,1-3H3.
What are the key properties of triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate?
triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate has a molecular weight of 376.27 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4,4-difluoro-3-(trifluoromethyl)but-3-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 10339472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).