1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid

C10H11F7N2O2 — CID 171922878

IUPAC1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILESCCn1ccnc1C.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4HF7O2/c1-3-8-5-4-7-6(8)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h4-5H,3H2,1-2H3;(H,12,13)
InChIKeyXKHUGDYNVMRLDY-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.12
Rot. Bonds3

About 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid

1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid (PubChem CID 171922878) has the molecular formula C10H11F7N2O2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid.

Molecular Properties

Compound Name1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
PubChem CID171922878
Molecular FormulaC10H11F7N2O2
Molecular Weight324.20 g/mol
Exact Mass324.07
IUPAC Name1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILESCCn1ccnc1C.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4HF7O2/c1-3-8-5-4-7-6(8)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h4-5H,3H2,1-2H3;(H,12,13)
InChIKeyXKHUGDYNVMRLDY-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The IUPAC name of 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid (CID 171922878) is 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid.
What is the SMILES notation for 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The canonical SMILES for 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid is CCn1ccnc1C.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The InChIKey is XKHUGDYNVMRLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C4HF7O2/c1-3-8-5-4-7-6(8)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h4-5H,3H2,1-2H3;(H,12,13).
What are the key properties of 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid?
1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid has a molecular weight of 324.20 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid is sourced from PubChem (CID 171922878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).