1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine

C11H6BF5 — CID 140994027

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
SMILESFc1c(F)c(F)c(B2C=CCC=C2)c(F)c1F
InChIInChI=1S/C11H6BF5/c13-7-6(12-4-2-1-3-5-12)8(14)10(16)11(17)9(7)15/h2-5H,1H2
InChIKeyQYSKQOGIJMBFBB-UHFFFAOYSA-N
MW243.97 g/mol
LogP2.68
Rot. Bonds1

About 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine

1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine (PubChem CID 140994027) has the molecular formula C11H6BF5 and a molecular weight of 243.97 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
PubChem CID140994027
Molecular FormulaC11H6BF5
Molecular Weight243.97 g/mol
Exact Mass244.05
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
SMILESFc1c(F)c(F)c(B2C=CCC=C2)c(F)c1F
InChIInChI=1S/C11H6BF5/c13-7-6(12-4-2-1-3-5-12)8(14)10(16)11(17)9(7)15/h2-5H,1H2
InChIKeyQYSKQOGIJMBFBB-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.97
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine (CID 140994027) is 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine is Fc1c(F)c(F)c(B2C=CCC=C2)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The InChIKey is QYSKQOGIJMBFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BF5/c13-7-6(12-4-2-1-3-5-12)8(14)10(16)11(17)9(7)15/h2-5H,1H2.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine has a molecular weight of 243.97 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine is sourced from PubChem (CID 140994027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).