2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid

C12H9F3O4 — CID 70133843

IUPAC2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid
SMILESC=CCC(C(=O)O)(C(=O)O)c1c(F)ccc(F)c1F
InChIInChI=1S/C12H9F3O4/c1-2-5-12(10(16)17,11(18)19)8-6(13)3-4-7(14)9(8)15/h2-4H,1,5H2,(H,16,17)(H,18,19)
InChIKeyFSYRNUNEFMPDRS-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.09
Rot. Bonds5

About 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid

2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid (PubChem CID 70133843) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid.

Molecular Properties

Compound Name2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid
PubChem CID70133843
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Name2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid
SMILESC=CCC(C(=O)O)(C(=O)O)c1c(F)ccc(F)c1F
InChIInChI=1S/C12H9F3O4/c1-2-5-12(10(16)17,11(18)19)8-6(13)3-4-7(14)9(8)15/h2-4H,1,5H2,(H,16,17)(H,18,19)
InChIKeyFSYRNUNEFMPDRS-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid?
The IUPAC name of 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid (CID 70133843) is 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid.
What is the SMILES notation for 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid?
The canonical SMILES for 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid is C=CCC(C(=O)O)(C(=O)O)c1c(F)ccc(F)c1F.
What is the InChIKey of 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid?
The InChIKey is FSYRNUNEFMPDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4/c1-2-5-12(10(16)17,11(18)19)8-6(13)3-4-7(14)9(8)15/h2-4H,1,5H2,(H,16,17)(H,18,19).
What are the key properties of 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid?
2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid has a molecular weight of 274.19 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid is sourced from PubChem (CID 70133843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).