[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate

C13H13F3O4 — CID 90250869

IUPAC[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(O)C(F)(F)F)c(O)c1
InChIInChI=1S/C13H13F3O4/c1-7(2)11(18)20-8-4-5-9(10(17)6-8)12(3,19)13(14,15)16/h4-6,17,19H,1H2,2-3H3
InChIKeyOKPDCKPOWXYSQQ-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.64
Rot. Bonds3

About [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate

[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 90250869) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
PubChem CID90250869
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(O)C(F)(F)F)c(O)c1
InChIInChI=1S/C13H13F3O4/c1-7(2)11(18)20-8-4-5-9(10(17)6-8)12(3,19)13(14,15)16/h4-6,17,19H,1H2,2-3H3
InChIKeyOKPDCKPOWXYSQQ-UHFFFAOYSA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane
CID 158983898
[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250863
(4-acetamido-3-hydroxyphenyl) 2-methylprop-2-enoate
CID 174819780
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
CID 70366856
[5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 129118716
[5-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 129118544
[4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 147925089
[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 152908096
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate (CID 90250869) is [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)(O)C(F)(F)F)c(O)c1.
What is the InChIKey of [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is OKPDCKPOWXYSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-7(2)11(18)20-8-4-5-9(10(17)6-8)12(3,19)13(14,15)16/h4-6,17,19H,1H2,2-3H3.
What are the key properties of [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate?
[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 290.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90250869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).