tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate

C13H14ClFO3 — CID 170857454

IUPACtert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFO3/c1-13(2,3)18-11(17)7-10(16)8-5-4-6-9(14)12(8)15/h4-6H,7H2,1-3H3
InChIKeyNRKLMCLGQMMARG-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate

tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate (PubChem CID 170857454) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
PubChem CID170857454
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Nametert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFO3/c1-13(2,3)18-11(17)7-10(16)8-5-4-6-9(14)12(8)15/h4-6H,7H2,1-3H3
InChIKeyNRKLMCLGQMMARG-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate (CID 170857454) is tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate?
The InChIKey is NRKLMCLGQMMARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-13(2,3)18-11(17)7-10(16)8-5-4-6-9(14)12(8)15/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate?
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate has a molecular weight of 272.70 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 170857454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).