2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol

C8H7BF2O6 — CID 163481126

IUPAC2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol
SMILESOC1(O)OB(c2ccc(F)cc2F)OC1(O)O
InChIInChI=1S/C8H7BF2O6/c10-4-1-2-5(6(11)3-4)9-16-7(12,13)8(14,15)17-9/h1-3,12-15H
InChIKeyCEPYERISMMMVJD-UHFFFAOYSA-N
MW247.95 g/mol
LogP-2.02
Rot. Bonds1

About 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol

2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol (PubChem CID 163481126) has the molecular formula C8H7BF2O6 and a molecular weight of 247.95 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol
PubChem CID163481126
Molecular FormulaC8H7BF2O6
Molecular Weight247.95 g/mol
Exact Mass248.03
IUPAC Name2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol
SMILESOC1(O)OB(c2ccc(F)cc2F)OC1(O)O
InChIInChI=1S/C8H7BF2O6/c10-4-1-2-5(6(11)3-4)9-16-7(12,13)8(14,15)17-9/h1-3,12-15H
InChIKeyCEPYERISMMMVJD-UHFFFAOYSA-N
XLogP-2.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.95
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730240
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole
CID 18314851
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylethanol
CID 66915395
(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 75487324

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol (CID 163481126) is 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol is OC1(O)OB(c2ccc(F)cc2F)OC1(O)O.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol?
The InChIKey is CEPYERISMMMVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF2O6/c10-4-1-2-5(6(11)3-4)9-16-7(12,13)8(14,15)17-9/h1-3,12-15H.
What are the key properties of 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol?
2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol has a molecular weight of 247.95 g/mol, XLogP of -2.02, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol is sourced from PubChem (CID 163481126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).