(2,3,4,5,6-pentafluorophenyl) propanoate

C9H5F5O2 — CID 19609109

IUPAC(2,3,4,5,6-pentafluorophenyl) propanoate
SMILESCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H2,1H3
InChIKeyIIEADPHIKASKSV-UHFFFAOYSA-N
MW240.13 g/mol
LogP2.70
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) propanoate

(2,3,4,5,6-pentafluorophenyl) propanoate (PubChem CID 19609109) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) propanoate
PubChem CID19609109
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) propanoate
SMILESCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H2,1H3
InChIKeyIIEADPHIKASKSV-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 52.70
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) propanoate (CID 19609109) is (2,3,4,5,6-pentafluorophenyl) propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) propanoate is CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) propanoate?
The InChIKey is IIEADPHIKASKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) propanoate?
(2,3,4,5,6-pentafluorophenyl) propanoate has a molecular weight of 240.13 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) propanoate is sourced from PubChem (CID 19609109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).