[azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate

C11H5F6N3O2 — CID 175741871

IUPAC[azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(N=[N+]=[N-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H5F6N3O2/c1-3(2)10(21)22-11(17,19-20-18)4-5(12)7(14)9(16)8(15)6(4)13/h1H2,2H3
InChIKeyHHJNPIZDABUZDE-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.89
Rot. Bonds4

About [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate

[azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate (PubChem CID 175741871) has the molecular formula C11H5F6N3O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate
PubChem CID175741871
Molecular FormulaC11H5F6N3O2
Molecular Weight325.17 g/mol
Exact Mass325.03
IUPAC Name[azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(N=[N+]=[N-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H5F6N3O2/c1-3(2)10(21)22-11(17,19-20-18)4-5(12)7(14)9(16)8(15)6(4)13/h1H2,2H3
InChIKeyHHJNPIZDABUZDE-UHFFFAOYSA-N
XLogP3.89
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate?
The IUPAC name of [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate (CID 175741871) is [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate.
What is the SMILES notation for [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate?
The canonical SMILES for [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(N=[N+]=[N-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate?
The InChIKey is HHJNPIZDABUZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3O2/c1-3(2)10(21)22-11(17,19-20-18)4-5(12)7(14)9(16)8(15)6(4)13/h1H2,2H3.
What are the key properties of [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate?
[azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate has a molecular weight of 325.17 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [azido-fluoro-(2,3,4,5,6-pentafluorophenyl)methyl] 2-methylprop-2-enoate is sourced from PubChem (CID 175741871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).