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

C12H10F6O3 — CID 718957

IUPAC[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-6-3-4-9(21-7(2)19)8(5-6)10(20,11(13,14)15)12(16,17)18/h3-5,20H,1-2H3
InChIKeyIRHCVNGAMHXFNQ-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.23
Rot. Bonds2

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

[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate (PubChem CID 718957) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate
PubChem CID718957
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-6-3-4-9(21-7(2)19)8(5-6)10(20,11(13,14)15)12(16,17)18/h3-5,20H,1-2H3
InChIKeyIRHCVNGAMHXFNQ-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.23
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-methylphenyl] acetate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate (CID 718957) is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate is CC(=O)Oc1ccc(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-methylphenyl] acetate?
The InChIKey is IRHCVNGAMHXFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c1-6-3-4-9(21-7(2)19)8(5-6)10(20,11(13,14)15)12(16,17)18/h3-5,20H,1-2H3.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate?
[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl] acetate has a molecular weight of 316.20 g/mol, XLogP of 3.23, 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-methylphenyl] acetate is sourced from PubChem (CID 718957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).