3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid

C9H11F2N2O2+ — CID 87199212

IUPAC3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid
SMILESC=CC[n+]1ccn(C(C(=O)O)C(F)F)c1
InChIInChI=1S/C9H10F2N2O2/c1-2-3-12-4-5-13(6-12)7(8(10)11)9(14)15/h2,4-8H,1,3H2/p+1
InChIKeyDRKUDWFBPHJKSC-UHFFFAOYSA-O
MW217.19 g/mol
LogP0.85
Rot. Bonds5

About 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid

3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid (PubChem CID 87199212) has the molecular formula C9H11F2N2O2+ and a molecular weight of 217.19 g/mol. Its IUPAC name is 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid
PubChem CID87199212
Molecular FormulaC9H11F2N2O2+
Molecular Weight217.19 g/mol
Exact Mass217.08
IUPAC Name3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid
SMILESC=CC[n+]1ccn(C(C(=O)O)C(F)F)c1
InChIInChI=1S/C9H10F2N2O2/c1-2-3-12-4-5-13(6-12)7(8(10)11)9(14)15/h2,4-8H,1,3H2/p+1
InChIKeyDRKUDWFBPHJKSC-UHFFFAOYSA-O
XLogP0.85
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-imidazol-1-yl)propanoic acid
CID 16788764
1-Prop-2-enylimidazole-2-carboxylic acid
CID 39870461
1-(1-Carboxyethyl)imidazole-2-carboxylic acid
CID 150583843
2-(1H-imidazol-1-yl)butanoic acid
CID 19961525
2-(1H-imidazol-1-yl)propanoic acid hydrochloride
CID 42917415
alpha-fluoro-1H-imidazole-1-acetic acid
CID 45117776
2-(3-Methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate
CID 87455733
3-(Carboxymethyl)-1-methyl-1h-imidazol-3-ium trifluoroacetate
CID 129868868
4,4-difluoro-3-(1H-imidazol-1-yl)butanoic acid
CID 132347029
2-[3-(2-Hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate
CID 139243816
(S)-2-(1H-Imidazol-1-yl)propanoic acid
CID 960594
1-Carboxy ethyl-3-methyl imidazolium bromide
CID 16751144

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid?
The IUPAC name of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid (CID 87199212) is 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid?
The canonical SMILES for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid is C=CC[n+]1ccn(C(C(=O)O)C(F)F)c1.
What is the InChIKey of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid?
The InChIKey is DRKUDWFBPHJKSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10F2N2O2/c1-2-3-12-4-5-13(6-12)7(8(10)11)9(14)15/h2,4-8H,1,3H2/p+1.
What are the key properties of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid?
3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid has a molecular weight of 217.19 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid is sourced from PubChem (CID 87199212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).