prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate

C11H7F3O3 — CID 25028400

IUPACprop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESC#CCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C11H7F3O3/c1-3-4-17-11(15)6-5-7(12)9(14)10(16-2)8(6)13/h1,5H,4H2,2H3
InChIKeyDBOSUGXCMKZFDL-UHFFFAOYSA-N
MW244.17 g/mol
LogP1.90
Rot. Bonds3

About prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate

prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 25028400) has the molecular formula C11H7F3O3 and a molecular weight of 244.17 g/mol. Its IUPAC name is prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID25028400
Molecular FormulaC11H7F3O3
Molecular Weight244.17 g/mol
Exact Mass244.03
IUPAC Nameprop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESC#CCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C11H7F3O3/c1-3-4-17-11(15)6-5-7(12)9(14)10(16-2)8(6)13/h1,5H,4H2,2H3
InChIKeyDBOSUGXCMKZFDL-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate (CID 25028400) is prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate is C#CCOC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is DBOSUGXCMKZFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3/c1-3-4-17-11(15)6-5-7(12)9(14)10(16-2)8(6)13/h1,5H,4H2,2H3.
What are the key properties of prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 244.17 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 25028400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).