3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine

C14H8BF5O2 — CID 139243400

IUPAC3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine
SMILESFc1c(F)c(F)c(B2OCc3ccccc3CO2)c(F)c1F
InChIInChI=1S/C14H8BF5O2/c16-10-9(11(17)13(19)14(20)12(10)18)15-21-5-7-3-1-2-4-8(7)6-22-15/h1-4H,5-6H2
InChIKeyPIOOURXYJCOXFL-UHFFFAOYSA-N
MW314.02 g/mol
LogP2.82
Rot. Bonds1

About 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine

3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine (PubChem CID 139243400) has the molecular formula C14H8BF5O2 and a molecular weight of 314.02 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine
PubChem CID139243400
Molecular FormulaC14H8BF5O2
Molecular Weight314.02 g/mol
Exact Mass314.05
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine
SMILESFc1c(F)c(F)c(B2OCc3ccccc3CO2)c(F)c1F
InChIInChI=1S/C14H8BF5O2/c16-10-9(11(17)13(19)14(20)12(10)18)15-21-5-7-3-1-2-4-8(7)6-22-15/h1-4H,5-6H2
InChIKeyPIOOURXYJCOXFL-UHFFFAOYSA-N
XLogP2.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide
CID 130387772
3H-2,1-benzoxaborol-1-yloxidanium
CID 149257702
methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate
CID 563884
ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane
CID 175919061
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
3,6,9,18,21,24-hexaoxatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene
CID 13012462
ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169
3,4,5-tris(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine
CID 122219742
1-thiophen-3-yl-3H-2,1-benzoxaborole
CID 59008762
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
CID 59008768

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine (CID 139243400) is 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine is Fc1c(F)c(F)c(B2OCc3ccccc3CO2)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine?
The InChIKey is PIOOURXYJCOXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BF5O2/c16-10-9(11(17)13(19)14(20)12(10)18)15-21-5-7-3-1-2-4-8(7)6-22-15/h1-4H,5-6H2.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine?
3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine has a molecular weight of 314.02 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine is sourced from PubChem (CID 139243400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).