(4,4,4-trifluoro-2-oxobutyl) benzoate

C11H9F3O3 — CID 132573578

IUPAC(4,4,4-trifluoro-2-oxobutyl) benzoate
SMILESO=C(COC(=O)c1ccccc1)CC(F)(F)F
InChIInChI=1S/C11H9F3O3/c12-11(13,14)6-9(15)7-17-10(16)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyBYIKGWFWEQWGMI-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.36
Rot. Bonds4

About (4,4,4-trifluoro-2-oxobutyl) benzoate

(4,4,4-trifluoro-2-oxobutyl) benzoate (PubChem CID 132573578) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is (4,4,4-trifluoro-2-oxobutyl) benzoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-2-oxobutyl) benzoate
PubChem CID132573578
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name(4,4,4-trifluoro-2-oxobutyl) benzoate
SMILESO=C(COC(=O)c1ccccc1)CC(F)(F)F
InChIInChI=1S/C11H9F3O3/c12-11(13,14)6-9(15)7-17-10(16)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyBYIKGWFWEQWGMI-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-2-oxobutyl) benzoate?
The IUPAC name of (4,4,4-trifluoro-2-oxobutyl) benzoate (CID 132573578) is (4,4,4-trifluoro-2-oxobutyl) benzoate.
What is the SMILES notation for (4,4,4-trifluoro-2-oxobutyl) benzoate?
The canonical SMILES for (4,4,4-trifluoro-2-oxobutyl) benzoate is O=C(COC(=O)c1ccccc1)CC(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-2-oxobutyl) benzoate?
The InChIKey is BYIKGWFWEQWGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c12-11(13,14)6-9(15)7-17-10(16)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of (4,4,4-trifluoro-2-oxobutyl) benzoate?
(4,4,4-trifluoro-2-oxobutyl) benzoate has a molecular weight of 246.18 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-2-oxobutyl) benzoate is sourced from PubChem (CID 132573578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).