(2,3,4,5,6-pentafluorophenyl) prop-2-ynoate

C9HF5O2 — CID 15153232

IUPAC(2,3,4,5,6-pentafluorophenyl) prop-2-ynoate
SMILESC#CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9HF5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h1H
InChIKeyBPVHMHBOPMGSEV-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.92
Rot. Bonds1

About (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate

(2,3,4,5,6-pentafluorophenyl) prop-2-ynoate (PubChem CID 15153232) has the molecular formula C9HF5O2 and a molecular weight of 236.09 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) prop-2-ynoate
PubChem CID15153232
Molecular FormulaC9HF5O2
Molecular Weight236.09 g/mol
Exact Mass235.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) prop-2-ynoate
SMILESC#CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9HF5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h1H
InChIKeyBPVHMHBOPMGSEV-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 51.92
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': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate (CID 15153232) is (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate is C#CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate?
The InChIKey is BPVHMHBOPMGSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h1H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) prop-2-ynoate?
(2,3,4,5,6-pentafluorophenyl) prop-2-ynoate has a molecular weight of 236.09 g/mol, XLogP of 1.92, 1 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) prop-2-ynoate is sourced from PubChem (CID 15153232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).