2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium

C7H5F7N2O2 — CID 141108990

IUPAC2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)F.c1c[nH+]c[nH]1
InChIInChI=1S/C4HF7O2.C3H4N2/c5-2(6,1(12)13)3(7,8)4(9,10)11;1-2-5-3-4-1/h(H,12,13);1-3H,(H,4,5)
InChIKeyKRMUCZMDHPIKES-UHFFFAOYSA-N
MW282.12 g/mol
LogP0.40
Rot. Bonds2

About 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium

2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium (PubChem CID 141108990) has the molecular formula C7H5F7N2O2 and a molecular weight of 282.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium
PubChem CID141108990
Molecular FormulaC7H5F7N2O2
Molecular Weight282.12 g/mol
Exact Mass282.02
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)F.c1c[nH+]c[nH]1
InChIInChI=1S/C4HF7O2.C3H4N2/c5-2(6,1(12)13)3(7,8)4(9,10)11;1-2-5-3-4-1/h(H,12,13);1-3H,(H,4,5)
InChIKeyKRMUCZMDHPIKES-UHFFFAOYSA-N
XLogP0.40
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium (CID 141108990) is 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium is O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.c1c[nH+]c[nH]1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium?
The InChIKey is KRMUCZMDHPIKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF7O2.C3H4N2/c5-2(6,1(12)13)3(7,8)4(9,10)11;1-2-5-3-4-1/h(H,12,13);1-3H,(H,4,5).
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium?
2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium has a molecular weight of 282.12 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoate;1H-imidazol-3-ium is sourced from PubChem (CID 141108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).