dimethyl 2-(3-fluorophenyl)butanedioate

C12H13FO4 — CID 57077075

IUPACdimethyl 2-(3-fluorophenyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C12H13FO4/c1-16-11(14)7-10(12(15)17-2)8-4-3-5-9(13)6-8/h3-6,10H,7H2,1-2H3
InChIKeyAZARGVZBKPIZIP-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.65
Rot. Bonds4

About dimethyl 2-(3-fluorophenyl)butanedioate

dimethyl 2-(3-fluorophenyl)butanedioate (PubChem CID 57077075) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is dimethyl 2-(3-fluorophenyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-fluorophenyl)butanedioate
PubChem CID57077075
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namedimethyl 2-(3-fluorophenyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C12H13FO4/c1-16-11(14)7-10(12(15)17-2)8-4-3-5-9(13)6-8/h3-6,10H,7H2,1-2H3
InChIKeyAZARGVZBKPIZIP-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-fluorophenyl)butanedioate?
The IUPAC name of dimethyl 2-(3-fluorophenyl)butanedioate (CID 57077075) is dimethyl 2-(3-fluorophenyl)butanedioate.
What is the SMILES notation for dimethyl 2-(3-fluorophenyl)butanedioate?
The canonical SMILES for dimethyl 2-(3-fluorophenyl)butanedioate is COC(=O)CC(C(=O)OC)c1cccc(F)c1.
What is the InChIKey of dimethyl 2-(3-fluorophenyl)butanedioate?
The InChIKey is AZARGVZBKPIZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-16-11(14)7-10(12(15)17-2)8-4-3-5-9(13)6-8/h3-6,10H,7H2,1-2H3.
What are the key properties of dimethyl 2-(3-fluorophenyl)butanedioate?
dimethyl 2-(3-fluorophenyl)butanedioate has a molecular weight of 240.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-fluorophenyl)butanedioate is sourced from PubChem (CID 57077075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).