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

C15H9BClF4NO3 — CID 56956256

IUPAC3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C15H9BClF4NO3/c17-11-4-3-9(15(19,20)21)12(13(11)18)14(23)22-8-2-1-7-6-25-16(24)10(7)5-8/h1-5,24H,6H2,(H,22,23)
InChIKeyNUGMIZCCBJBPOC-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.97
Rot. Bonds2

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

3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide (PubChem CID 56956256) has the molecular formula C15H9BClF4NO3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide
PubChem CID56956256
Molecular FormulaC15H9BClF4NO3
Molecular Weight373.50 g/mol
Exact Mass373.03
IUPAC Name3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C15H9BClF4NO3/c17-11-4-3-9(15(19,20)21)12(13(11)18)14(23)22-8-2-1-7-6-25-16(24)10(7)5-8/h1-5,24H,6H2,(H,22,23)
InChIKeyNUGMIZCCBJBPOC-UHFFFAOYSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acoziborole
CID 44178354
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
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
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,5-bis(trifluoromethyl)benzamide
CID 72375542
4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
CID 21179063
Benzamide, 4-chloro-N-(4-(1-hydroxy-2,2,2-trifluoroethyl)phenyl)-
CID 3058190
2-chloro-6-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide
CID 72375543
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)benzamide
CID 46193904
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)benzamide
CID 46193905

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide (CID 56956256) is 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1c(C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide?
The InChIKey is NUGMIZCCBJBPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BClF4NO3/c17-11-4-3-9(15(19,20)21)12(13(11)18)14(23)22-8-2-1-7-6-25-16(24)10(7)5-8/h1-5,24H,6H2,(H,22,23).
What are the key properties of 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide?
3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide has a molecular weight of 373.50 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 56956256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).