pent-4-ynyl 3-fluorobenzoate

C12H11FO2 — CID 87443058

IUPACpent-4-ynyl 3-fluorobenzoate
SMILESC#CCCCOC(=O)c1cccc(F)c1
InChIInChI=1S/C12H11FO2/c1-2-3-4-8-15-12(14)10-6-5-7-11(13)9-10/h1,5-7,9H,3-4,8H2
InChIKeyGCTMUHZIWJWYDN-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.40
Rot. Bonds4

About pent-4-ynyl 3-fluorobenzoate

pent-4-ynyl 3-fluorobenzoate (PubChem CID 87443058) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is pent-4-ynyl 3-fluorobenzoate.

Molecular Properties

Compound Namepent-4-ynyl 3-fluorobenzoate
PubChem CID87443058
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Namepent-4-ynyl 3-fluorobenzoate
SMILESC#CCCCOC(=O)c1cccc(F)c1
InChIInChI=1S/C12H11FO2/c1-2-3-4-8-15-12(14)10-6-5-7-11(13)9-10/h1,5-7,9H,3-4,8H2
InChIKeyGCTMUHZIWJWYDN-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

heptadecyl 3-fluorobenzoate
CID 588123
6-chlorohexyl 3-fluorobenzoate
CID 91711869
hept-6-ynyl 3,4-difluorobenzoate
CID 75450729
dec-9-enyl 3-fluorobenzoate
CID 162393471
pent-4-ynyl 2-fluorobenzoate
CID 87443524
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
3-cyanopropyl 3-cyanobenzoate
CID 46573563
but-3-ynyl 3-(methylcarbamoyl)benzoate
CID 71988249
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride
CID 146077742
hex-5-ynyl 4-chlorobenzoate
CID 154718815
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 3-fluorobenzoate?
The IUPAC name of pent-4-ynyl 3-fluorobenzoate (CID 87443058) is pent-4-ynyl 3-fluorobenzoate.
What is the SMILES notation for pent-4-ynyl 3-fluorobenzoate?
The canonical SMILES for pent-4-ynyl 3-fluorobenzoate is C#CCCCOC(=O)c1cccc(F)c1.
What is the InChIKey of pent-4-ynyl 3-fluorobenzoate?
The InChIKey is GCTMUHZIWJWYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-2-3-4-8-15-12(14)10-6-5-7-11(13)9-10/h1,5-7,9H,3-4,8H2.
What are the key properties of pent-4-ynyl 3-fluorobenzoate?
pent-4-ynyl 3-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 3-fluorobenzoate is sourced from PubChem (CID 87443058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).