2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol

C8H15F3O3 — CID 106706615

IUPAC2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)COCC(F)(F)F
InChIInChI=1S/C8H15F3O3/c1-2-7(3-12,4-13)5-14-6-8(9,10)11/h12-13H,2-6H2,1H3
InChIKeyPHLMJGRRLOIMIX-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.95
Rot. Bonds6

About 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol

2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol (PubChem CID 106706615) has the molecular formula C8H15F3O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol
PubChem CID106706615
Molecular FormulaC8H15F3O3
Molecular Weight216.20 g/mol
Exact Mass216.10
IUPAC Name2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)COCC(F)(F)F
InChIInChI=1S/C8H15F3O3/c1-2-7(3-12,4-13)5-14-6-8(9,10)11/h12-13H,2-6H2,1H3
InChIKeyPHLMJGRRLOIMIX-UHFFFAOYSA-N
XLogP0.95
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol (CID 106706615) is 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol is CCC(CO)(CO)COCC(F)(F)F.
What is the InChIKey of 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol?
The InChIKey is PHLMJGRRLOIMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3/c1-2-7(3-12,4-13)5-14-6-8(9,10)11/h12-13H,2-6H2,1H3.
What are the key properties of 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol?
2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol has a molecular weight of 216.20 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol is sourced from PubChem (CID 106706615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).