pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate

C13H9F3O2 — CID 531205

IUPACpent-2-en-4-ynyl 2-(trifluoromethyl)benzoate
SMILESC#CC=CCOC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3O2/c1-2-3-6-9-18-12(17)10-7-4-5-8-11(10)13(14,15)16/h1,3-8H,9H2
InChIKeyIAHXJLWJSXNAMP-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.05
Rot. Bonds3

About pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate

pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate (PubChem CID 531205) has the molecular formula C13H9F3O2 and a molecular weight of 254.21 g/mol. Its IUPAC name is pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepent-2-en-4-ynyl 2-(trifluoromethyl)benzoate
PubChem CID531205
Molecular FormulaC13H9F3O2
Molecular Weight254.21 g/mol
Exact Mass254.06
IUPAC Namepent-2-en-4-ynyl 2-(trifluoromethyl)benzoate
SMILESC#CC=CCOC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3O2/c1-2-3-6-9-18-12(17)10-7-4-5-8-11(10)13(14,15)16/h1,3-8H,9H2
InChIKeyIAHXJLWJSXNAMP-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-phenylprop-2-enyl] 2-(trifluoromethyl)benzoate
CID 5374335
1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate
CID 6423906
[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate
CID 5353063
2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
CID 91726282
methyl 2-(trifluoromethyl)benzoate
CID 2775578
2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
hex-4-yn-3-yl 2-(trifluoromethyl)benzoate
CID 531206
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503502
potassium 2-(trifluoromethyl)benzoate
CID 162538888

Frequently Asked Questions

What is the IUPAC name of pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate?
The IUPAC name of pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate (CID 531205) is pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate is C#CC=CCOC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate?
The InChIKey is IAHXJLWJSXNAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2/c1-2-3-6-9-18-12(17)10-7-4-5-8-11(10)13(14,15)16/h1,3-8H,9H2.
What are the key properties of pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate?
pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate has a molecular weight of 254.21 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 531205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).