2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate

C8H13F3O3 — CID 59217584

IUPAC2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-7(2,4-12)6(13)14-5-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyIFZYCKOUVWHTHX-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.50
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate

2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 59217584) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID59217584
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Name2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-7(2,4-12)6(13)14-5-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyIFZYCKOUVWHTHX-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate (CID 59217584) is 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is IFZYCKOUVWHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-3-7(2,4-12)6(13)14-5-8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate?
2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 214.18 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 59217584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).