(2-butan-2-ylphenyl) 2,2,2-trifluoroacetate

C12H13F3O2 — CID 91735190

IUPAC(2-butan-2-ylphenyl) 2,2,2-trifluoroacetate
SMILESCCC(C)c1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-3-8(2)9-6-4-5-7-10(9)17-11(16)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyMIKRQWIOKRBODR-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.67
Rot. Bonds3

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

(2-butan-2-ylphenyl) 2,2,2-trifluoroacetate (PubChem CID 91735190) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) 2,2,2-trifluoroacetate
PubChem CID91735190
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(2-butan-2-ylphenyl) 2,2,2-trifluoroacetate
SMILESCCC(C)c1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-3-8(2)9-6-4-5-7-10(9)17-11(16)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyMIKRQWIOKRBODR-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.67
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-butan-2-ylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-butan-2-ylphenyl) 2,2,2-trifluoroacetate (CID 91735190) is (2-butan-2-ylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-butan-2-ylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-butan-2-ylphenyl) 2,2,2-trifluoroacetate is CCC(C)c1ccccc1OC(=O)C(F)(F)F.
What is the InChIKey of (2-butan-2-ylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is MIKRQWIOKRBODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-3-8(2)9-6-4-5-7-10(9)17-11(16)12(13,14)15/h4-8H,3H2,1-2H3.
What are the key properties of (2-butan-2-ylphenyl) 2,2,2-trifluoroacetate?
(2-butan-2-ylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 246.23 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91735190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).