5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole

C8H6BClF2O3 — CID 142601923

IUPAC5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2c1ccc(Cl)c2OC(F)F
InChIInChI=1S/C8H6BClF2O3/c10-6-2-1-5-4(3-14-9(5)13)7(6)15-8(11)12/h1-2,8,13H,3H2
InChIKeyGSSUWAKRRMHFCN-UHFFFAOYSA-N
MW234.39 g/mol
LogP1.16
Rot. Bonds2

About 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole

5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 142601923) has the molecular formula C8H6BClF2O3 and a molecular weight of 234.39 g/mol. Its IUPAC name is 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID142601923
Molecular FormulaC8H6BClF2O3
Molecular Weight234.39 g/mol
Exact Mass234.01
IUPAC Name5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2c1ccc(Cl)c2OC(F)F
InChIInChI=1S/C8H6BClF2O3/c10-6-2-1-5-4(3-14-9(5)13)7(6)15-8(11)12/h1-2,8,13H,3H2
InChIKeyGSSUWAKRRMHFCN-UHFFFAOYSA-N
XLogP1.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole 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

1,4-dichloro-2-(difluoromethoxy)-3-iodobenzene
CID 118807817
6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 158801974
2,4-dichloro-3-(difluoromethoxy)benzonitrile
CID 119009629
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
1-chloro-2-(difluoromethoxy)-4-methyl-3-(trifluoromethyl)benzene
CID 171004207
1-chloro-2-(difluoromethoxy)-4-fluoro-3-methylbenzene
CID 130836038
3,6-dichloro-2-(difluoromethoxy)benzaldehyde
CID 121228177
2-[3,6-dichloro-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 121228253
2-[2,4-dichloro-3-(difluoromethoxy)phenyl]acetic acid
CID 119020580
(2S)-2-[2,4-dichloro-3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 125129554
1-chloro-2-(difluoromethoxy)-3-fluoro-4-propan-2-ylbenzene
CID 166584162
1-chloro-2-(difluoromethoxy)-3-fluorobenzene;2-chloro-6-fluorophenol
CID 159028875

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole (CID 142601923) is 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2c1ccc(Cl)c2OC(F)F.
What is the InChIKey of 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is GSSUWAKRRMHFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BClF2O3/c10-6-2-1-5-4(3-14-9(5)13)7(6)15-8(11)12/h1-2,8,13H,3H2.
What are the key properties of 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole?
5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 234.39 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 142601923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).