triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate

C14H18F6O6 — CID 11741436

IUPACtriethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O6/c1-4-24-10(21)7(9(13(15,16)17)14(18,19)20)8(11(22)25-5-2)12(23)26-6-3/h7-9H,4-6H2,1-3H3
InChIKeyUVFJNHAXBJZMPW-UHFFFAOYSA-N
MW396.28 g/mol
LogP2.65
Rot. Bonds8

About triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate

triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate (PubChem CID 11741436) has the molecular formula C14H18F6O6 and a molecular weight of 396.28 g/mol. Its IUPAC name is triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate
PubChem CID11741436
Molecular FormulaC14H18F6O6
Molecular Weight396.28 g/mol
Exact Mass396.10
IUPAC Nametriethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O6/c1-4-24-10(21)7(9(13(15,16)17)14(18,19)20)8(11(22)25-5-2)12(23)26-6-3/h7-9H,4-6H2,1-3H3
InChIKeyUVFJNHAXBJZMPW-UHFFFAOYSA-N
XLogP2.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.65
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'}

Analyze triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate (CID 11741436) is triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate?
The InChIKey is UVFJNHAXBJZMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O6/c1-4-24-10(21)7(9(13(15,16)17)14(18,19)20)8(11(22)25-5-2)12(23)26-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate?
triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate has a molecular weight of 396.28 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4,4,4-trifluoro-3-(trifluoromethyl)butane-1,1,2-tricarboxylate is sourced from PubChem (CID 11741436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).