propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate

C12H12F2O3 — CID 18370385

IUPACpropan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C12H12F2O3/c1-7(2)17-12(16)11(15)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3
InChIKeyDGNGXGIGVSIFRW-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.03
Rot. Bonds4

About propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate

propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate (PubChem CID 18370385) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate
PubChem CID18370385
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Namepropan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C12H12F2O3/c1-7(2)17-12(16)11(15)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3
InChIKeyDGNGXGIGVSIFRW-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.03
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 3-(2-fluorophenyl)-2-oxopropanoate
CID 18370977
3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
CID 79493020
2-(2,5-difluorophenyl)acetate
CID 6951702
1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one
CID 116564926
1,4-difluoro-2-(propan-2-yloxymethyl)benzene
CID 58479340
1-(2,5-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134795
2-(2,5-difluorophenyl)acetamide
CID 21245498
propan-2-yl 2-(4-fluoro-2-hydroxyphenyl)acetate
CID 166658006
2-ethyl-1,4-difluorobenzene
CID 23202513
2-[(2,5-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057988
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
1-chloro-3-(2,5-difluorophenyl)propan-2-one
CID 131011955

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate?
The IUPAC name of propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate (CID 18370385) is propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate?
The canonical SMILES for propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate is CC(C)OC(=O)C(=O)Cc1cc(F)ccc1F.
What is the InChIKey of propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate?
The InChIKey is DGNGXGIGVSIFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-7(2)17-12(16)11(15)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate?
propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate has a molecular weight of 242.22 g/mol, XLogP of 2.03, 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-(2,5-difluorophenyl)-2-oxopropanoate is sourced from PubChem (CID 18370385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).