methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate

C11H8F4O2 — CID 122214216

IUPACmethyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate
SMILESC=CCc1c(F)c(F)c(C(=O)OC)c(F)c1F
InChIInChI=1S/C11H8F4O2/c1-3-4-5-7(12)9(14)6(11(16)17-2)10(15)8(5)13/h3H,1,4H2,2H3
InChIKeyIJGWPPDFNHIDLD-UHFFFAOYSA-N
MW248.17 g/mol
LogP2.76
Rot. Bonds3

About methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate

methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate (PubChem CID 122214216) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate
PubChem CID122214216
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Namemethyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate
SMILESC=CCc1c(F)c(F)c(C(=O)OC)c(F)c1F
InChIInChI=1S/C11H8F4O2/c1-3-4-5-7(12)9(14)6(11(16)17-2)10(15)8(5)13/h3H,1,4H2,2H3
InChIKeyIJGWPPDFNHIDLD-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate (CID 122214216) is methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate is C=CCc1c(F)c(F)c(C(=O)OC)c(F)c1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate?
The InChIKey is IJGWPPDFNHIDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-3-4-5-7(12)9(14)6(11(16)17-2)10(15)8(5)13/h3H,1,4H2,2H3.
What are the key properties of methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate?
methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate has a molecular weight of 248.17 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate is sourced from PubChem (CID 122214216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).