(2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate

C13H9F5N2O2 — CID 6421686

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate
SMILESCn1cnc(CC(=O)OCc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H9F5N2O2/c1-20-3-6(19-5-20)2-8(21)22-4-7-9(14)11(16)13(18)12(17)10(7)15/h3,5H,2,4H2,1H3
InChIKeyLIOQZHJIGGIVKG-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.40
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate

(2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate (PubChem CID 6421686) has the molecular formula C13H9F5N2O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate
PubChem CID6421686
Molecular FormulaC13H9F5N2O2
Molecular Weight320.22 g/mol
Exact Mass320.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate
SMILESCn1cnc(CC(=O)OCc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H9F5N2O2/c1-20-3-6(19-5-20)2-8(21)22-4-7-9(14)11(16)13(18)12(17)10(7)15/h3,5H,2,4H2,1H3
InChIKeyLIOQZHJIGGIVKG-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate (CID 6421686) is (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate is Cn1cnc(CC(=O)OCc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate?
The InChIKey is LIOQZHJIGGIVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2O2/c1-20-3-6(19-5-20)2-8(21)22-4-7-9(14)11(16)13(18)12(17)10(7)15/h3,5H,2,4H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate has a molecular weight of 320.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate is sourced from PubChem (CID 6421686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).