prop-2-enyl 2,3,4,5,6-pentafluorobenzoate

C10H5F5O2 — CID 606766

IUPACprop-2-enyl 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O2/c1-2-3-17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h2H,1,3H2
InChIKeyYQJMMNNTFREUTK-UHFFFAOYSA-N
MW252.14 g/mol
LogP2.72
Rot. Bonds3

About prop-2-enyl 2,3,4,5,6-pentafluorobenzoate

prop-2-enyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 606766) has the molecular formula C10H5F5O2 and a molecular weight of 252.14 g/mol. Its IUPAC name is prop-2-enyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID606766
Molecular FormulaC10H5F5O2
Molecular Weight252.14 g/mol
Exact Mass252.02
IUPAC Nameprop-2-enyl 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O2/c1-2-3-17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h2H,1,3H2
InChIKeyYQJMMNNTFREUTK-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of prop-2-enyl 2,3,4,5,6-pentafluorobenzoate (CID 606766) is prop-2-enyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for prop-2-enyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for prop-2-enyl 2,3,4,5,6-pentafluorobenzoate is C=CCOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of prop-2-enyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is YQJMMNNTFREUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O2/c1-2-3-17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h2H,1,3H2.
What are the key properties of prop-2-enyl 2,3,4,5,6-pentafluorobenzoate?
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 252.14 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 606766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).