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

C11H15F2N2O2+ — CID 87199263

IUPAC3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid
SMILESC=CC[n+]1ccn(C(C(=O)O)C(F)(F)CC)c1
InChIInChI=1S/C11H14F2N2O2/c1-3-5-14-6-7-15(8-14)9(10(16)17)11(12,13)4-2/h3,6-9H,1,4-5H2,2H3/p+1
InChIKeyRQXKQBYZBGQJRM-UHFFFAOYSA-O
MW245.25 g/mol
LogP1.63
Rot. Bonds6

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

3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid (PubChem CID 87199263) has the molecular formula C11H15F2N2O2+ and a molecular weight of 245.25 g/mol. Its IUPAC name is 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid
PubChem CID87199263
Molecular FormulaC11H15F2N2O2+
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid
SMILESC=CC[n+]1ccn(C(C(=O)O)C(F)(F)CC)c1
InChIInChI=1S/C11H14F2N2O2/c1-3-5-14-6-7-15(8-14)9(10(16)17)11(12,13)4-2/h3,6-9H,1,4-5H2,2H3/p+1
InChIKeyRQXKQBYZBGQJRM-UHFFFAOYSA-O
XLogP1.63
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.63
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)pentanoic acid?
The IUPAC name of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid (CID 87199263) is 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid.
What is the SMILES notation for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid?
The canonical SMILES for 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid is C=CC[n+]1ccn(C(C(=O)O)C(F)(F)CC)c1.
What is the InChIKey of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid?
The InChIKey is RQXKQBYZBGQJRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14F2N2O2/c1-3-5-14-6-7-15(8-14)9(10(16)17)11(12,13)4-2/h3,6-9H,1,4-5H2,2H3/p+1.
What are the key properties of 3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid?
3,3-difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid has a molecular weight of 245.25 g/mol, XLogP of 1.63, 6 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)pentanoic acid is sourced from PubChem (CID 87199263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).