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

C11H8F6O3 — CID 718950

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F6O3/c1-6(18)20-8-4-2-7(3-5-8)9(19,10(12,13)14)11(15,16)17/h2-5,19H,1H3
InChIKeyICKGROSRMIWNJC-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.92
Rot. Bonds2

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

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate (PubChem CID 718950) has the molecular formula C11H8F6O3 and a molecular weight of 302.17 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate
PubChem CID718950
Molecular FormulaC11H8F6O3
Molecular Weight302.17 g/mol
Exact Mass302.04
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F6O3/c1-6(18)20-8-4-2-7(3-5-8)9(19,10(12,13)14)11(15,16)17/h2-5,19H,1H3
InChIKeyICKGROSRMIWNJC-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.92
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 [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate (CID 718950) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate?
The InChIKey is ICKGROSRMIWNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O3/c1-6(18)20-8-4-2-7(3-5-8)9(19,10(12,13)14)11(15,16)17/h2-5,19H,1H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate has a molecular weight of 302.17 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] acetate is sourced from PubChem (CID 718950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).