2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole

C7H5F7N2O2 — CID 45049472

IUPAC2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)F.c1c[nH]cn1
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
LogP2.31
Rot. Bonds2

About 2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole

2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole (PubChem CID 45049472) 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-heptafluorobutanoic acid;1H-imidazole.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole
PubChem CID45049472
Molecular FormulaC7H5F7N2O2
Molecular Weight282.12 g/mol
Exact Mass282.02
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)F.c1c[nH]cn1
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
XLogP2.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-heptafluorobutanoic acid;1H-imidazole?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole (CID 45049472) is 2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole is O=C(O)C(F)(F)C(F)(F)C(F)(F)F.c1c[nH]cn1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole?
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-heptafluorobutanoic acid;1H-imidazole?
2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole has a molecular weight of 282.12 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoic acid;1H-imidazole is sourced from PubChem (CID 45049472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).