(2,4-difluorophenyl) prop-2-ynoate

C9H4F2O2 — CID 88851570

IUPAC(2,4-difluorophenyl) prop-2-ynoate
SMILESC#CC(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C9H4F2O2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h1,3-5H
InChIKeyIOQCIPDBOVUVMQ-UHFFFAOYSA-N
MW182.12 g/mol
LogP1.50
Rot. Bonds1

About (2,4-difluorophenyl) prop-2-ynoate

(2,4-difluorophenyl) prop-2-ynoate (PubChem CID 88851570) has the molecular formula C9H4F2O2 and a molecular weight of 182.12 g/mol. Its IUPAC name is (2,4-difluorophenyl) prop-2-ynoate.

Molecular Properties

Compound Name(2,4-difluorophenyl) prop-2-ynoate
PubChem CID88851570
Molecular FormulaC9H4F2O2
Molecular Weight182.12 g/mol
Exact Mass182.02
IUPAC Name(2,4-difluorophenyl) prop-2-ynoate
SMILESC#CC(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C9H4F2O2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h1,3-5H
InChIKeyIOQCIPDBOVUVMQ-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.12
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2,4-difluorophenyl) prop-2-ynoate?
The IUPAC name of (2,4-difluorophenyl) prop-2-ynoate (CID 88851570) is (2,4-difluorophenyl) prop-2-ynoate.
What is the SMILES notation for (2,4-difluorophenyl) prop-2-ynoate?
The canonical SMILES for (2,4-difluorophenyl) prop-2-ynoate is C#CC(=O)Oc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl) prop-2-ynoate?
The InChIKey is IOQCIPDBOVUVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2O2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h1,3-5H.
What are the key properties of (2,4-difluorophenyl) prop-2-ynoate?
(2,4-difluorophenyl) prop-2-ynoate has a molecular weight of 182.12 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) prop-2-ynoate is sourced from PubChem (CID 88851570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).