2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide

C12H14BF2NO4 — CID 146958506

IUPAC2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)COB(c2ccc(OC(F)F)c(C(N)=O)c2)O1
InChIInChI=1S/C12H14BF2NO4/c1-12(2)6-18-13(20-12)7-3-4-9(19-11(14)15)8(5-7)10(16)17/h3-5,11H,6H2,1-2H3,(H2,16,17)
InChIKeyAKCQQSZRGLWQGN-UHFFFAOYSA-N
MW285.06 g/mol
LogP0.91
Rot. Bonds4

About 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide

2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 146958506) has the molecular formula C12H14BF2NO4 and a molecular weight of 285.06 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID146958506
Molecular FormulaC12H14BF2NO4
Molecular Weight285.06 g/mol
Exact Mass285.10
IUPAC Name2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)COB(c2ccc(OC(F)F)c(C(N)=O)c2)O1
InChIInChI=1S/C12H14BF2NO4/c1-12(2)6-18-13(20-12)7-3-4-9(19-11(14)15)8(5-7)10(16)17/h3-5,11H,6H2,1-2H3,(H2,16,17)
InChIKeyAKCQQSZRGLWQGN-UHFFFAOYSA-N
XLogP0.91
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
4,5-dibromo-2-(difluoromethoxy)benzamide
CID 118851773
4-(difluoromethoxy)-6-methylpyridine-3-carboxamide
CID 174869415
2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171814083
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
4-(difluoromethoxy)-3-fluorobenzamide
CID 90825397
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane
CID 172717739
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 146958506) is 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)COB(c2ccc(OC(F)F)c(C(N)=O)c2)O1.
What is the InChIKey of 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is AKCQQSZRGLWQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BF2NO4/c1-12(2)6-18-13(20-12)7-3-4-9(19-11(14)15)8(5-7)10(16)17/h3-5,11H,6H2,1-2H3,(H2,16,17).
What are the key properties of 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide?
2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 285.06 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 146958506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).