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

C14H10BClFNO3 — CID 46193907

IUPAC5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cc(Cl)ccc1F
InChIInChI=1S/C14H10BClFNO3/c16-9-2-4-13(17)11(5-9)14(19)18-10-3-1-8-7-21-15(20)12(8)6-10/h1-6,20H,7H2,(H,18,19)
InChIKeyYJHNTRFSJWPVLT-UHFFFAOYSA-N
MW305.50 g/mol
LogP1.95
Rot. Bonds2

About 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide

5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide (PubChem CID 46193907) has the molecular formula C14H10BClFNO3 and a molecular weight of 305.50 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide
PubChem CID46193907
Molecular FormulaC14H10BClFNO3
Molecular Weight305.50 g/mol
Exact Mass305.04
IUPAC Name5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cc(Cl)ccc1F
InChIInChI=1S/C14H10BClFNO3/c16-9-2-4-13(17)11(5-9)14(19)18-10-3-1-8-7-21-15(20)12(8)6-10/h1-6,20H,7H2,(H,18,19)
InChIKeyYJHNTRFSJWPVLT-UHFFFAOYSA-N
XLogP1.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide (CID 46193907) is 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide?
The InChIKey is YJHNTRFSJWPVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BClFNO3/c16-9-2-4-13(17)11(5-9)14(19)18-10-3-1-8-7-21-15(20)12(8)6-10/h1-6,20H,7H2,(H,18,19).
What are the key properties of 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide?
5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide has a molecular weight of 305.50 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide is sourced from PubChem (CID 46193907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).