[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid

C15H13BF3NO4 — CID 140784412

IUPAC[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(B(O)O)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H13BF3NO4/c17-15(18,19)24-13-4-2-1-3-12(13)14(21)20-9-10-5-7-11(8-6-10)16(22)23/h1-8,22-23H,9H2,(H,20,21)
InChIKeyVTZJNHULYFQWML-UHFFFAOYSA-N
MW339.08 g/mol
LogP1.20
Rot. Bonds5

About [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid

[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid (PubChem CID 140784412) has the molecular formula C15H13BF3NO4 and a molecular weight of 339.08 g/mol. Its IUPAC name is [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid
PubChem CID140784412
Molecular FormulaC15H13BF3NO4
Molecular Weight339.08 g/mol
Exact Mass339.09
IUPAC Name[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(B(O)O)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H13BF3NO4/c17-15(18,19)24-13-4-2-1-3-12(13)14(21)20-9-10-5-7-11(8-6-10)16(22)23/h1-8,22-23H,9H2,(H,20,21)
InChIKeyVTZJNHULYFQWML-UHFFFAOYSA-N
XLogP1.20
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.08
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid
CID 140927924
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 75515842
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
N-benzyl-2-(difluoromethoxy)benzamide
CID 40548463
2-ethoxy-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293453
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-(trifluoromethoxy)benzamide
CID 69470093
2,6-difluoro-N'-[2-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744785
[[2-(trifluoromethoxy)benzoyl]amino] 2,2,2-trifluoroacetate
CID 141176315
2-prop-2-enoxy-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30829879

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid (CID 140784412) is [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid is O=C(NCc1ccc(B(O)O)cc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid?
The InChIKey is VTZJNHULYFQWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BF3NO4/c17-15(18,19)24-13-4-2-1-3-12(13)14(21)20-9-10-5-7-11(8-6-10)16(22)23/h1-8,22-23H,9H2,(H,20,21).
What are the key properties of [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid?
[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid has a molecular weight of 339.08 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140784412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).