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

C15H10BF4NO3 — CID 46182130

IUPAC4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H10BF4NO3/c17-9-2-4-11(12(5-9)15(18,19)20)14(22)21-10-3-1-8-7-24-16(23)13(8)6-10/h1-6,23H,7H2,(H,21,22)
InChIKeyPDLGXLSORGREBI-UHFFFAOYSA-N
MW339.05 g/mol
LogP2.31
Rot. Bonds2

About 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide

4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide (PubChem CID 46182130) has the molecular formula C15H10BF4NO3 and a molecular weight of 339.05 g/mol. Its IUPAC name is 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
PubChem CID46182130
Molecular FormulaC15H10BF4NO3
Molecular Weight339.05 g/mol
Exact Mass339.07
IUPAC Name4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H10BF4NO3/c17-9-2-4-11(12(5-9)15(18,19)20)14(22)21-10-3-1-8-7-24-16(23)13(8)6-10/h1-6,23H,7H2,(H,21,22)
InChIKeyPDLGXLSORGREBI-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 52.31
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

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CID 44178354
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N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
CID 46196110
2,4-difluoro-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)benzamide
CID 2810951
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
N-(3-Oxo-1,3-dihydro-isobenzofuran-5-yl)-4-trifluoromethyl-benzamide
CID 599450
(E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
CID 56835082
N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155526971
N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzamide
CID 1188393
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide
CID 46194031
5-Fluoro-N-(1-hydroxy-1,3-dihydro-benzo[c][1,2]oxaborol-6-yl)-2-trifluoromethyl-benzamide
CID 67346426

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide (CID 46182130) is 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is PDLGXLSORGREBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BF4NO3/c17-9-2-4-11(12(5-9)15(18,19)20)14(22)21-10-3-1-8-7-24-16(23)13(8)6-10/h1-6,23H,7H2,(H,21,22).
What are the key properties of 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide?
4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 339.05 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 46182130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).