bis(2,2,2-trifluoroethyl) hexanedioate

C10H12F6O4 — CID 54547064

IUPACbis(2,2,2-trifluoroethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C10H12F6O4/c11-9(12,13)5-19-7(17)3-1-2-4-8(18)20-6-10(14,15)16/h1-6H2
InChIKeyZHGPZNAGINOIGT-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.76
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) hexanedioate

bis(2,2,2-trifluoroethyl) hexanedioate (PubChem CID 54547064) has the molecular formula C10H12F6O4 and a molecular weight of 310.19 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) hexanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) hexanedioate
PubChem CID54547064
Molecular FormulaC10H12F6O4
Molecular Weight310.19 g/mol
Exact Mass310.06
IUPAC Namebis(2,2,2-trifluoroethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C10H12F6O4/c11-9(12,13)5-19-7(17)3-1-2-4-8(18)20-6-10(14,15)16/h1-6H2
InChIKeyZHGPZNAGINOIGT-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2,2,2-trifluoroethyl) hexanedioate 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 bis(2,2,2-trifluoroethyl) hexanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) hexanedioate (CID 54547064) is bis(2,2,2-trifluoroethyl) hexanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) hexanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) hexanedioate is O=C(CCCCC(=O)OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) hexanedioate?
The InChIKey is ZHGPZNAGINOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O4/c11-9(12,13)5-19-7(17)3-1-2-4-8(18)20-6-10(14,15)16/h1-6H2.
What are the key properties of bis(2,2,2-trifluoroethyl) hexanedioate?
bis(2,2,2-trifluoroethyl) hexanedioate has a molecular weight of 310.19 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) hexanedioate is sourced from PubChem (CID 54547064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).