(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate

C10H11F7N2O2 — CID 87208298

IUPAC(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCN1C=CN(C)C1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7N2O2/c1-3-19-5-4-18(2)7(19)21-6(20)8(11,12)9(13,14)10(15,16)17/h4-5,7H,3H2,1-2H3
InChIKeyIYCBZVRGZARIEY-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.38
Rot. Bonds4

About (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate

(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 87208298) has the molecular formula C10H11F7N2O2 and a molecular weight of 324.20 g/mol. Its IUPAC name is (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID87208298
Molecular FormulaC10H11F7N2O2
Molecular Weight324.20 g/mol
Exact Mass324.07
IUPAC Name(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCN1C=CN(C)C1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7N2O2/c1-3-19-5-4-18(2)7(19)21-6(20)8(11,12)9(13,14)10(15,16)17/h4-5,7H,3H2,1-2H3
InChIKeyIYCBZVRGZARIEY-UHFFFAOYSA-N
XLogP2.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 87208298) is (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate is CCN1C=CN(C)C1OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is IYCBZVRGZARIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7N2O2/c1-3-19-5-4-18(2)7(19)21-6(20)8(11,12)9(13,14)10(15,16)17/h4-5,7H,3H2,1-2H3.
What are the key properties of (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 324.20 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 87208298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).