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

C10H13F2N2O2+ — CID 87199185

IUPAC3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid
SMILESC=CC[n+]1ccn(C(C(=O)O)C(C)(F)F)c1
InChIInChI=1S/C10H12F2N2O2/c1-3-4-13-5-6-14(7-13)8(9(15)16)10(2,11)12/h3,5-8H,1,4H2,2H3/p+1
InChIKeyRSIJTKRZBRSTPW-UHFFFAOYSA-O
MW231.22 g/mol
LogP1.24
Rot. Bonds5

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

3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid (PubChem CID 87199185) has the molecular formula C10H13F2N2O2+ and a molecular weight of 231.22 g/mol. Its IUPAC name is 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid
PubChem CID87199185
Molecular FormulaC10H13F2N2O2+
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid
SMILESC=CC[n+]1ccn(C(C(=O)O)C(C)(F)F)c1
InChIInChI=1S/C10H12F2N2O2/c1-3-4-13-5-6-14(7-13)8(9(15)16)10(2,11)12/h3,5-8H,1,4H2,2H3/p+1
InChIKeyRSIJTKRZBRSTPW-UHFFFAOYSA-O
XLogP1.24
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid?
The IUPAC name of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid (CID 87199185) is 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid.
What is the SMILES notation for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid?
The canonical SMILES for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid is C=CC[n+]1ccn(C(C(=O)O)C(C)(F)F)c1.
What is the InChIKey of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid?
The InChIKey is RSIJTKRZBRSTPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12F2N2O2/c1-3-4-13-5-6-14(7-13)8(9(15)16)10(2,11)12/h3,5-8H,1,4H2,2H3/p+1.
What are the key properties of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid?
3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid has a molecular weight of 231.22 g/mol, XLogP of 1.24, 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)butanoic acid is sourced from PubChem (CID 87199185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).