pent-4-ynyl 2-fluorobenzoate

C12H11FO2 — CID 87443524

IUPACpent-4-ynyl 2-fluorobenzoate
SMILESC#CCCCOC(=O)c1ccccc1F
InChIInChI=1S/C12H11FO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h1,4-5,7-8H,3,6,9H2
InChIKeyMIEHQSDIVJBWEP-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.40
Rot. Bonds4

About pent-4-ynyl 2-fluorobenzoate

pent-4-ynyl 2-fluorobenzoate (PubChem CID 87443524) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is pent-4-ynyl 2-fluorobenzoate.

Molecular Properties

Compound Namepent-4-ynyl 2-fluorobenzoate
PubChem CID87443524
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Namepent-4-ynyl 2-fluorobenzoate
SMILESC#CCCCOC(=O)c1ccccc1F
InChIInChI=1S/C12H11FO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h1,4-5,7-8H,3,6,9H2
InChIKeyMIEHQSDIVJBWEP-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 2-fluorobenzoate
CID 63297243
tridecyl 2-fluorobenzoate
CID 579690
hept-6-ynyl 2-methylbenzoate
CID 75450728
hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate
CID 101159319
pent-4-ynyl 3-fluorobenzoate
CID 87443058
3-(butylamino)propyl 2-fluorobenzoate
CID 82532341
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
hept-6-ynyl 3,4-difluorobenzoate
CID 75450729
2,2,2-tribromoethyl 2-fluorobenzoate
CID 134101352
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 86827180

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 2-fluorobenzoate?
The IUPAC name of pent-4-ynyl 2-fluorobenzoate (CID 87443524) is pent-4-ynyl 2-fluorobenzoate.
What is the SMILES notation for pent-4-ynyl 2-fluorobenzoate?
The canonical SMILES for pent-4-ynyl 2-fluorobenzoate is C#CCCCOC(=O)c1ccccc1F.
What is the InChIKey of pent-4-ynyl 2-fluorobenzoate?
The InChIKey is MIEHQSDIVJBWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h1,4-5,7-8H,3,6,9H2.
What are the key properties of pent-4-ynyl 2-fluorobenzoate?
pent-4-ynyl 2-fluorobenzoate has a molecular weight of 206.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 2-fluorobenzoate is sourced from PubChem (CID 87443524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).