[4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid

C8H7B2F3N2O5 — CID 71242228

IUPAC[4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid
SMILESCc1c(C(F)(F)F)c(B(O)O)c2nonc2c1B(O)O
InChIInChI=1S/C8H7B2F3N2O5/c1-2-3(8(11,12)13)5(10(18)19)7-6(14-20-15-7)4(2)9(16)17/h16-19H,1H3
InChIKeyRONGLQGVWZNJGI-UHFFFAOYSA-N
MW289.77 g/mol
LogP-2.09
Rot. Bonds2

About [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid

[4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid (PubChem CID 71242228) has the molecular formula C8H7B2F3N2O5 and a molecular weight of 289.77 g/mol. Its IUPAC name is [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid.

Molecular Properties

Compound Name[4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid
PubChem CID71242228
Molecular FormulaC8H7B2F3N2O5
Molecular Weight289.77 g/mol
Exact Mass290.05
IUPAC Name[4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid
SMILESCc1c(C(F)(F)F)c(B(O)O)c2nonc2c1B(O)O
InChIInChI=1S/C8H7B2F3N2O5/c1-2-3(8(11,12)13)5(10(18)19)7-6(14-20-15-7)4(2)9(16)17/h16-19H,1H3
InChIKeyRONGLQGVWZNJGI-UHFFFAOYSA-N
XLogP-2.09
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 5-2.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethyl-5,6-bis(trifluoromethyl)-2,1,3-benzoxadiazole
CID 89399704
[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane
CID 160703767
5,6-difluoro-4,7-dimethyl-2,1,3-benzoxadiazole
CID 89398295
N-[2,3,4,6-tetramethyl-5-(trifluoromethyl)phenyl]hydroxylamine
CID 59115925
2,4,6-trimethyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-5-one
CID 59284120
2,4,6-trimethyl-3,5-bis(trifluoromethyl)aniline
CID 71327551
(2-fluoro-3,4,5,6-tetramethylphenyl)boronic acid
CID 18684948
hydroxy-dimethyl-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]silane
CID 153323664
difluoro-[2,3,4-tris[difluoro(hydroxy)methyl]-5,6-dimethylphenyl]methanol
CID 58543705
3,4,6-trimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 176974728
(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
CID 174104854
2,6-dimethyl-3,4,5-tris(trifluoromethyl)pyridine
CID 167619078

Frequently Asked Questions

What is the IUPAC name of [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid?
The IUPAC name of [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid (CID 71242228) is [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid.
What is the SMILES notation for [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid?
The canonical SMILES for [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid is Cc1c(C(F)(F)F)c(B(O)O)c2nonc2c1B(O)O.
What is the InChIKey of [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid?
The InChIKey is RONGLQGVWZNJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7B2F3N2O5/c1-2-3(8(11,12)13)5(10(18)19)7-6(14-20-15-7)4(2)9(16)17/h16-19H,1H3.
What are the key properties of [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid?
[4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid has a molecular weight of 289.77 g/mol, XLogP of -2.09, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-borono-6-methyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-7-yl]boronic acid is sourced from PubChem (CID 71242228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).