prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate

C11H7F3O3 — CID 88858203

IUPACprop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate
SMILESC#CCOC(=O)c1cc(F)c(F)c(CO)c1F
InChIInChI=1S/C11H7F3O3/c1-2-3-17-11(16)6-4-8(12)10(14)7(5-15)9(6)13/h1,4,15H,3,5H2
InChIKeyRETWDJLZAGMBMH-UHFFFAOYSA-N
MW244.17 g/mol
LogP1.39
Rot. Bonds3

About prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate

prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate (PubChem CID 88858203) 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-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate
PubChem CID88858203
Molecular FormulaC11H7F3O3
Molecular Weight244.17 g/mol
Exact Mass244.03
IUPAC Nameprop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate
SMILESC#CCOC(=O)c1cc(F)c(F)c(CO)c1F
InChIInChI=1S/C11H7F3O3/c1-2-3-17-11(16)6-4-8(12)10(14)7(5-15)9(6)13/h1,4,15H,3,5H2
InChIKeyRETWDJLZAGMBMH-UHFFFAOYSA-N
XLogP1.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 87347461
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251
4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 141254579
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
prop-2-ynyl 2-chlorofuran-3-carboxylate
CID 130727677
prop-2-ynyl 2-(dimethylamino)-5-(methylamino)benzoate
CID 91677290
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate?
The IUPAC name of prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate (CID 88858203) is prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate.
What is the SMILES notation for prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate?
The canonical SMILES for prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate is C#CCOC(=O)c1cc(F)c(F)c(CO)c1F.
What is the InChIKey of prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate?
The InChIKey is RETWDJLZAGMBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3/c1-2-3-17-11(16)6-4-8(12)10(14)7(5-15)9(6)13/h1,4,15H,3,5H2.
What are the key properties of prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate?
prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate has a molecular weight of 244.17 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 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-(hydroxymethyl)benzoate is sourced from PubChem (CID 88858203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).