hex-4-yn-3-yl 4-fluorobenzoate

C13H13FO2 — CID 530958

IUPAChex-4-yn-3-yl 4-fluorobenzoate
SMILESCC#CC(CC)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H13FO2/c1-3-5-12(4-2)16-13(15)10-6-8-11(14)9-7-10/h6-9,12H,4H2,1-2H3
InChIKeyAJMAEIVRXGRLOS-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.78
Rot. Bonds3

About hex-4-yn-3-yl 4-fluorobenzoate

hex-4-yn-3-yl 4-fluorobenzoate (PubChem CID 530958) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is hex-4-yn-3-yl 4-fluorobenzoate.

Molecular Properties

Compound Namehex-4-yn-3-yl 4-fluorobenzoate
PubChem CID530958
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Namehex-4-yn-3-yl 4-fluorobenzoate
SMILESCC#CC(CC)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H13FO2/c1-3-5-12(4-2)16-13(15)10-6-8-11(14)9-7-10/h6-9,12H,4H2,1-2H3
InChIKeyAJMAEIVRXGRLOS-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.78
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-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride
CID 70607855
prop-1-ynyl 4-fluorobenzoate
CID 67985386
1-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride
CID 23616853
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-butan-2-yloxy-1-(4-fluorophenyl)ethanone
CID 60902739
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
1-(butylamino)propan-2-yl 4-fluorobenzoate
CID 82532294
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
CID 170307924
CID 170307924
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
CID 755785

Frequently Asked Questions

What is the IUPAC name of hex-4-yn-3-yl 4-fluorobenzoate?
The IUPAC name of hex-4-yn-3-yl 4-fluorobenzoate (CID 530958) is hex-4-yn-3-yl 4-fluorobenzoate.
What is the SMILES notation for hex-4-yn-3-yl 4-fluorobenzoate?
The canonical SMILES for hex-4-yn-3-yl 4-fluorobenzoate is CC#CC(CC)OC(=O)c1ccc(F)cc1.
What is the InChIKey of hex-4-yn-3-yl 4-fluorobenzoate?
The InChIKey is AJMAEIVRXGRLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-3-5-12(4-2)16-13(15)10-6-8-11(14)9-7-10/h6-9,12H,4H2,1-2H3.
What are the key properties of hex-4-yn-3-yl 4-fluorobenzoate?
hex-4-yn-3-yl 4-fluorobenzoate has a molecular weight of 220.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yn-3-yl 4-fluorobenzoate is sourced from PubChem (CID 530958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).