3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid

C9H12F2N2O2 — CID 66908195

IUPAC3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid
SMILESC=CCN1C=CN(C(C(=O)O)C(F)F)C1
InChIInChI=1S/C9H12F2N2O2/c1-2-3-12-4-5-13(6-12)7(8(10)11)9(14)15/h2,4-5,7-8H,1,3,6H2,(H,14,15)
InChIKeyUYJWEPIJPDYPSV-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.94
Rot. Bonds5

About 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid

3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid (PubChem CID 66908195) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid
PubChem CID66908195
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid
SMILESC=CCN1C=CN(C(C(=O)O)C(F)F)C1
InChIInChI=1S/C9H12F2N2O2/c1-2-3-12-4-5-13(6-12)7(8(10)11)9(14)15/h2,4-5,7-8H,1,3,6H2,(H,14,15)
InChIKeyUYJWEPIJPDYPSV-UHFFFAOYSA-N
XLogP0.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid?
The IUPAC name of 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid (CID 66908195) is 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid?
The canonical SMILES for 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid is C=CCN1C=CN(C(C(=O)O)C(F)F)C1.
What is the InChIKey of 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid?
The InChIKey is UYJWEPIJPDYPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-2-3-12-4-5-13(6-12)7(8(10)11)9(14)15/h2,4-5,7-8H,1,3,6H2,(H,14,15).
What are the key properties of 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid?
3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(3-prop-2-enyl-2H-imidazol-1-yl)propanoic acid is sourced from PubChem (CID 66908195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).