N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide

C15H11BF3NO3 — CID 46193905

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11BF3NO3/c17-15(18,19)11-3-1-2-9(6-11)14(21)20-12-5-4-10-8-23-16(22)13(10)7-12/h1-7,22H,8H2,(H,20,21)
InChIKeyOMTUVMQQGXSZAI-UHFFFAOYSA-N
MW321.06 g/mol
LogP2.18
Rot. Bonds2

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide (PubChem CID 46193905) has the molecular formula C15H11BF3NO3 and a molecular weight of 321.06 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide
PubChem CID46193905
Molecular FormulaC15H11BF3NO3
Molecular Weight321.06 g/mol
Exact Mass321.08
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11BF3NO3/c17-15(18,19)11-3-1-2-9(6-11)14(21)20-12-5-4-10-8-23-16(22)13(10)7-12/h1-7,22H,8H2,(H,20,21)
InChIKeyOMTUVMQQGXSZAI-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.06
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acoziborole
CID 44178354
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7-(2'-(Phenylcarbamoyl)ethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
CID 68260256
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
CID 46196110
4-Fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
CID 46182130
2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide
CID 46194034
3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide
CID 56956256
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
CID 123363412
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155519941
N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155523097
N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155526971
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide
CID 155539188

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide (CID 46193905) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is OMTUVMQQGXSZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF3NO3/c17-15(18,19)11-3-1-2-9(6-11)14(21)20-12-5-4-10-8-23-16(22)13(10)7-12/h1-7,22H,8H2,(H,20,21).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 321.06 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46193905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).