N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride

C42H49B2ClF2N4O8 — CID 161199328

IUPACN'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride
SMILESCC(C)(C)NNC(=O)c1ccc2c(c1F)COB2O.[2H]C([2H])([2H])c1cc(C)cc(C(=O)Cl)c1.[2H]C([2H])([2H])c1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(C)(C)C)c1
InChIInChI=1S/C21H24BFN2O4.C12H16BFN2O3.C9H9ClO/c1-12-8-13(2)10-14(9-12)20(27)25(21(3,4)5)24-19(26)15-6-7-17-16(18(15)23)11-29-22(17)28;1-12(2,3)16-15-11(17)7-4-5-9-8(10(7)14)6-19-13(9)18;1-6-3-7(2)5-8(4-6)9(10)11/h6-10,28H,11H2,1-5H3,(H,24,26);4-5,16,18H,6H2,1-3H3,(H,15,17);3-5H,1-2H3/i1D3;;1D3
InChIKeyUUTRZBAKBUIVBD-PENQYQTKSA-N
MW838.98 g/mol
LogP5.00
Rot. Bonds7

About N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride

N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride (PubChem CID 161199328) has the molecular formula C42H49B2ClF2N4O8 and a molecular weight of 838.98 g/mol. Its IUPAC name is N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride.

Molecular Properties

Compound NameN'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride
PubChem CID161199328
Molecular FormulaC42H49B2ClF2N4O8
Molecular Weight838.98 g/mol
Exact Mass838.38
IUPAC NameN'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride
SMILESCC(C)(C)NNC(=O)c1ccc2c(c1F)COB2O.[2H]C([2H])([2H])c1cc(C)cc(C(=O)Cl)c1.[2H]C([2H])([2H])c1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(C)(C)C)c1
InChIInChI=1S/C21H24BFN2O4.C12H16BFN2O3.C9H9ClO/c1-12-8-13(2)10-14(9-12)20(27)25(21(3,4)5)24-19(26)15-6-7-17-16(18(15)23)11-29-22(17)28;1-12(2,3)16-15-11(17)7-4-5-9-8(10(7)14)6-19-13(9)18;1-6-3-7(2)5-8(4-6)9(10)11/h6-10,28H,11H2,1-5H3,(H,24,26);4-5,16,18H,6H2,1-3H3,(H,15,17);3-5H,1-2H3/i1D3;;1D3
InChIKeyUUTRZBAKBUIVBD-PENQYQTKSA-N
XLogP5.00
TPSA166.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.98
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride?
The IUPAC name of N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride (CID 161199328) is N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride.
What is the SMILES notation for N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride?
The canonical SMILES for N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride is CC(C)(C)NNC(=O)c1ccc2c(c1F)COB2O.[2H]C([2H])([2H])c1cc(C)cc(C(=O)Cl)c1.[2H]C([2H])([2H])c1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride?
The InChIKey is UUTRZBAKBUIVBD-PENQYQTKSA-N. The full InChI is InChI=1S/C21H24BFN2O4.C12H16BFN2O3.C9H9ClO/c1-12-8-13(2)10-14(9-12)20(27)25(21(3,4)5)24-19(26)15-6-7-17-16(18(15)23)11-29-22(17)28;1-12(2,3)16-15-11(17)7-4-5-9-8(10(7)14)6-19-13(9)18;1-6-3-7(2)5-8(4-6)9(10)11/h6-10,28H,11H2,1-5H3,(H,24,26);4-5,16,18H,6H2,1-3H3,(H,15,17);3-5H,1-2H3/i1D3;;1D3.
What are the key properties of N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride?
N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride has a molecular weight of 838.98 g/mol, XLogP of 5.00, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride is sourced from PubChem (CID 161199328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).