N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide

C14H18BF2NO2 — CID 167674574

IUPACN-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc2c(c(F)c1F)COB2C
InChIInChI=1S/C14H18BF2NO2/c1-5-14(2,3)13(19)18-10-6-9-8(7-20-15(9)4)11(16)12(10)17/h6H,5,7H2,1-4H3,(H,18,19)
InChIKeyISCZBJNCFDTOGZ-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.70
Rot. Bonds3

About N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide

N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide (PubChem CID 167674574) has the molecular formula C14H18BF2NO2 and a molecular weight of 281.11 g/mol. Its IUPAC name is N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
PubChem CID167674574
Molecular FormulaC14H18BF2NO2
Molecular Weight281.11 g/mol
Exact Mass281.14
IUPAC NameN-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc2c(c(F)c1F)COB2C
InChIInChI=1S/C14H18BF2NO2/c1-5-14(2,3)13(19)18-10-6-9-8(7-20-15(9)4)11(16)12(10)17/h6H,5,7H2,1-4H3,(H,18,19)
InChIKeyISCZBJNCFDTOGZ-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide?
The IUPAC name of N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide (CID 167674574) is N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide.
What is the SMILES notation for N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide?
The canonical SMILES for N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1cc2c(c(F)c1F)COB2C.
What is the InChIKey of N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide?
The InChIKey is ISCZBJNCFDTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF2NO2/c1-5-14(2,3)13(19)18-10-6-9-8(7-20-15(9)4)11(16)12(10)17/h6H,5,7H2,1-4H3,(H,18,19).
What are the key properties of N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide?
N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide has a molecular weight of 281.11 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-difluoro-1-methyl-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide is sourced from PubChem (CID 167674574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).