(2-propan-2-ylphenyl) 2,2,2-trifluoroacetate

C11H11F3O2 — CID 14345166

IUPAC(2-propan-2-ylphenyl) 2,2,2-trifluoroacetate
SMILESCC(C)c1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-7(2)8-5-3-4-6-9(8)16-10(15)11(12,13)14/h3-7H,1-2H3
InChIKeyRGCIVKVZQHAKHH-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.28
Rot. Bonds2

About (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate

(2-propan-2-ylphenyl) 2,2,2-trifluoroacetate (PubChem CID 14345166) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 2,2,2-trifluoroacetate
PubChem CID14345166
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name(2-propan-2-ylphenyl) 2,2,2-trifluoroacetate
SMILESCC(C)c1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-7(2)8-5-3-4-6-9(8)16-10(15)11(12,13)14/h3-7H,1-2H3
InChIKeyRGCIVKVZQHAKHH-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propan-2-ylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate (CID 14345166) is (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate is CC(C)c1ccccc1OC(=O)C(F)(F)F.
What is the InChIKey of (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is RGCIVKVZQHAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-7(2)8-5-3-4-6-9(8)16-10(15)11(12,13)14/h3-7H,1-2H3.
What are the key properties of (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate?
(2-propan-2-ylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 232.20 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 14345166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).