pent-4-yn-2-yl 2-fluorobenzoate

C12H11FO2 — CID 167882437

IUPACpent-4-yn-2-yl 2-fluorobenzoate
SMILESC#CCC(C)OC(=O)c1ccccc1F
InChIInChI=1S/C12H11FO2/c1-3-6-9(2)15-12(14)10-7-4-5-8-11(10)13/h1,4-5,7-9H,6H2,2H3
InChIKeyFMUQVYDYYSWVBL-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.39
Rot. Bonds3

About pent-4-yn-2-yl 2-fluorobenzoate

pent-4-yn-2-yl 2-fluorobenzoate (PubChem CID 167882437) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is pent-4-yn-2-yl 2-fluorobenzoate.

Molecular Properties

Compound Namepent-4-yn-2-yl 2-fluorobenzoate
PubChem CID167882437
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Namepent-4-yn-2-yl 2-fluorobenzoate
SMILESC#CCC(C)OC(=O)c1ccccc1F
InChIInChI=1S/C12H11FO2/c1-3-6-9(2)15-12(14)10-7-4-5-8-11(10)13/h1,4-5,7-9H,6H2,2H3
InChIKeyFMUQVYDYYSWVBL-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.39
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

1-(propylamino)propan-2-yl 2-fluorobenzoate
CID 82532670
1-(dimethylamino)ethyl 2-fluorobenzoate
CID 175337343
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
[(2S)-1-morpholin-4-ylpropan-2-yl] 2-fluorobenzoate
CID 844339
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
pent-4-ynyl 2-fluorobenzoate
CID 87443524
1,4-dihydroxybut-2-ynyl 2-fluorobenzoate
CID 141334016
[(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
CID 97342349
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate
CID 71974764
bromo 2-fluorobenzoate
CID 68843510

Frequently Asked Questions

What is the IUPAC name of pent-4-yn-2-yl 2-fluorobenzoate?
The IUPAC name of pent-4-yn-2-yl 2-fluorobenzoate (CID 167882437) is pent-4-yn-2-yl 2-fluorobenzoate.
What is the SMILES notation for pent-4-yn-2-yl 2-fluorobenzoate?
The canonical SMILES for pent-4-yn-2-yl 2-fluorobenzoate is C#CCC(C)OC(=O)c1ccccc1F.
What is the InChIKey of pent-4-yn-2-yl 2-fluorobenzoate?
The InChIKey is FMUQVYDYYSWVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-3-6-9(2)15-12(14)10-7-4-5-8-11(10)13/h1,4-5,7-9H,6H2,2H3.
What are the key properties of pent-4-yn-2-yl 2-fluorobenzoate?
pent-4-yn-2-yl 2-fluorobenzoate has a molecular weight of 206.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-yn-2-yl 2-fluorobenzoate is sourced from PubChem (CID 167882437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).