but-3-ynyl 2,3,4,5,6-pentafluorobenzoate

C11H5F5O2 — CID 87443592

IUPACbut-3-ynyl 2,3,4,5,6-pentafluorobenzoate
SMILESC#CCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H5F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h1H,3-4H2
InChIKeyXLMILTONXZHNIQ-UHFFFAOYSA-N
MW264.15 g/mol
LogP2.56
Rot. Bonds3

About but-3-ynyl 2,3,4,5,6-pentafluorobenzoate

but-3-ynyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 87443592) has the molecular formula C11H5F5O2 and a molecular weight of 264.15 g/mol. Its IUPAC name is but-3-ynyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namebut-3-ynyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID87443592
Molecular FormulaC11H5F5O2
Molecular Weight264.15 g/mol
Exact Mass264.02
IUPAC Namebut-3-ynyl 2,3,4,5,6-pentafluorobenzoate
SMILESC#CCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H5F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h1H,3-4H2
InChIKeyXLMILTONXZHNIQ-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-3-ynyl 2,3,4,5,6-pentafluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 58361971
2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
but-3-ynyl hydrogen carbonate
CID 18402758
but-3-ynyl pyrimidine-2-carboxylate
CID 171976037
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
bis(prop-2-enyl) 2,4,5,6-tetrafluorobenzene-1,3-dicarboxylate
CID 71338498
2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate
CID 163813042
3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
CID 91731951
but-3-ynyl 2,4-dihydroxybenzoate
CID 18355636
pent-4-ynyl 2-fluorobenzoate
CID 87443524
but-3-ynyl 3-(methylcarbamoyl)benzoate
CID 71988249
but-3-yn-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 530986

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of but-3-ynyl 2,3,4,5,6-pentafluorobenzoate (CID 87443592) is but-3-ynyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for but-3-ynyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for but-3-ynyl 2,3,4,5,6-pentafluorobenzoate is C#CCCOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of but-3-ynyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is XLMILTONXZHNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h1H,3-4H2.
What are the key properties of but-3-ynyl 2,3,4,5,6-pentafluorobenzoate?
but-3-ynyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 264.15 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 87443592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).