[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate

C15H10F12O4 — CID 90070113

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate
SMILESCCC(=O)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H10F12O4/c1-2-9(28)31-8-4-6(10(29,12(16,17)18)13(19,20)21)3-7(5-8)11(30,14(22,23)24)15(25,26)27/h3-5,29-30H,2H2,1H3
InChIKeyZHVJDZYEGDJTJN-UHFFFAOYSA-N
MW482.22 g/mol
LogP4.63
Rot. Bonds4

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate (PubChem CID 90070113) has the molecular formula C15H10F12O4 and a molecular weight of 482.22 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate
PubChem CID90070113
Molecular FormulaC15H10F12O4
Molecular Weight482.22 g/mol
Exact Mass482.04
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate
SMILESCCC(=O)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H10F12O4/c1-2-9(28)31-8-4-6(10(29,12(16,17)18)13(19,20)21)3-7(5-8)11(30,14(22,23)24)15(25,26)27/h3-5,29-30H,2H2,1H3
InChIKeyZHVJDZYEGDJTJN-UHFFFAOYSA-N
XLogP4.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.22
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate (CID 90070113) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate is CCC(=O)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate?
The InChIKey is ZHVJDZYEGDJTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F12O4/c1-2-9(28)31-8-4-6(10(29,12(16,17)18)13(19,20)21)3-7(5-8)11(30,14(22,23)24)15(25,26)27/h3-5,29-30H,2H2,1H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate has a molecular weight of 482.22 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate is sourced from PubChem (CID 90070113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).