2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol

C8H15F3O3 — CID 89256803

IUPAC2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol
SMILESCC(O)C(C)(CO)COCC(F)(F)F
InChIInChI=1S/C8H15F3O3/c1-6(13)7(2,3-12)4-14-5-8(9,10)11/h6,12-13H,3-5H2,1-2H3
InChIKeyIKASHEMSYYVRTB-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.94
Rot. Bonds5

About 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol

2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol (PubChem CID 89256803) has the molecular formula C8H15F3O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol
PubChem CID89256803
Molecular FormulaC8H15F3O3
Molecular Weight216.20 g/mol
Exact Mass216.10
IUPAC Name2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol
SMILESCC(O)C(C)(CO)COCC(F)(F)F
InChIInChI=1S/C8H15F3O3/c1-6(13)7(2,3-12)4-14-5-8(9,10)11/h6,12-13H,3-5H2,1-2H3
InChIKeyIKASHEMSYYVRTB-UHFFFAOYSA-N
XLogP0.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol (CID 89256803) is 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol is CC(O)C(C)(CO)COCC(F)(F)F.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol?
The InChIKey is IKASHEMSYYVRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3/c1-6(13)7(2,3-12)4-14-5-8(9,10)11/h6,12-13H,3-5H2,1-2H3.
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol?
2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol has a molecular weight of 216.20 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1,3-diol is sourced from PubChem (CID 89256803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).