propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate

C12H13FO3 — CID 18370977

IUPACpropan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)Cc1ccccc1F
InChIInChI=1S/C12H13FO3/c1-8(2)16-12(15)11(14)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3
InChIKeyWINJTQYKTIDDMM-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.89
Rot. Bonds4

About propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate

propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate (PubChem CID 18370977) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate
PubChem CID18370977
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namepropan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)Cc1ccccc1F
InChIInChI=1S/C12H13FO3/c1-8(2)16-12(15)11(14)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3
InChIKeyWINJTQYKTIDDMM-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(2-fluorophenyl)methyl-methylamino]acetate
CID 54940308
ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
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CID 174964119
1-(2-fluorophenyl)-3-(2-methylpropoxy)propan-2-one
CID 43798706
fluoro 2-(2-fluorophenyl)acetate
CID 143971314
propan-2-yl 2-(2-sulfanylphenyl)acetate
CID 67682935
2-(2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 65424476
5-amino-1-(2-fluorophenyl)-3-methylpentan-2-one
CID 116594933
1-(2-fluorophenyl)-6-methylheptane-2,4-dione
CID 58474750
2-(2-fluorophenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799919
1-(2-fluorophenyl)-3-[2-methoxyethyl(propan-2-yl)amino]propan-2-one
CID 82951174
1-(2-fluorophenyl)propan-2-yl N,N-di(propan-2-yl)carbamate
CID 12070578

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate?
The IUPAC name of propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate (CID 18370977) is propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate?
The canonical SMILES for propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate is CC(C)OC(=O)C(=O)Cc1ccccc1F.
What is the InChIKey of propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate?
The InChIKey is WINJTQYKTIDDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-8(2)16-12(15)11(14)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate?
propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate has a molecular weight of 224.23 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-fluorophenyl)-2-oxopropanoate is sourced from PubChem (CID 18370977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).