(2-Fluoro-3-oxo-1-phenylbutyl) acetate

C12H13FO3 — CID 101624247

IUPAC(2-fluoro-3-oxo-1-phenylbutyl) acetate
SMILESCC(=O)C(C(C1=CC=CC=C1)OC(=O)C)F
InChIInChI=1S/C12H13FO3/c1-8(14)11(13)12(16-9(2)15)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3
InChIKeyDGGXXTZVWLKMNA-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.80
Rot. Bonds5

About (2-Fluoro-3-oxo-1-phenylbutyl) acetate

(2-Fluoro-3-oxo-1-phenylbutyl) acetate (PubChem CID 101624247) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is (2-fluoro-3-oxo-1-phenylbutyl) acetate.

Molecular Properties

Compound Name(2-Fluoro-3-oxo-1-phenylbutyl) acetate
PubChem CID101624247
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name(2-fluoro-3-oxo-1-phenylbutyl) acetate
SMILESCC(=O)C(C(C1=CC=CC=C1)OC(=O)C)F
InChIInChI=1S/C12H13FO3/c1-8(14)11(13)12(16-9(2)15)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3
InChIKeyDGGXXTZVWLKMNA-UHFFFAOYSA-N
XLogP1.80
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity259

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-Fluoro-3-oxo-1-phenylbutyl) acetate?
The IUPAC name of (2-Fluoro-3-oxo-1-phenylbutyl) acetate (CID 101624247) is (2-fluoro-3-oxo-1-phenylbutyl) acetate.
What is the SMILES notation for (2-Fluoro-3-oxo-1-phenylbutyl) acetate?
The canonical SMILES for (2-Fluoro-3-oxo-1-phenylbutyl) acetate is CC(=O)C(C(C1=CC=CC=C1)OC(=O)C)F.
What is the InChIKey of (2-Fluoro-3-oxo-1-phenylbutyl) acetate?
The InChIKey is DGGXXTZVWLKMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-8(14)11(13)12(16-9(2)15)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3.
What are the key properties of (2-Fluoro-3-oxo-1-phenylbutyl) acetate?
(2-Fluoro-3-oxo-1-phenylbutyl) acetate has a molecular weight of 224.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-Fluoro-3-oxo-1-phenylbutyl) acetate is sourced from PubChem (CID 101624247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).