[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate

C13H12F6O3 — CID 718954

IUPAC[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(C)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F6O3/c1-6-4-9(10(5-7(6)2)22-8(3)20)11(21,12(14,15)16)13(17,18)19/h4-5,21H,1-3H3
InChIKeyQGPYHSRQPTYQSO-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.54
Rot. Bonds2

About [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate

[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate (PubChem CID 718954) has the molecular formula C13H12F6O3 and a molecular weight of 330.22 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate
PubChem CID718954
Molecular FormulaC13H12F6O3
Molecular Weight330.22 g/mol
Exact Mass330.07
IUPAC Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(C)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F6O3/c1-6-4-9(10(5-7(6)2)22-8(3)20)11(21,12(14,15)16)13(17,18)19/h4-5,21H,1-3H3
InChIKeyQGPYHSRQPTYQSO-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate (CID 718954) is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate is CC(=O)Oc1cc(C)c(C)cc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate?
The InChIKey is QGPYHSRQPTYQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O3/c1-6-4-9(10(5-7(6)2)22-8(3)20)11(21,12(14,15)16)13(17,18)19/h4-5,21H,1-3H3.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate?
[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate has a molecular weight of 330.22 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl] acetate is sourced from PubChem (CID 718954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).