6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride

C10H10BClFNO3 — CID 86685099

IUPAC6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride
SMILESCC1(C)OB(O)c2cc(F)c(C(Cl)=NO)cc21
InChIInChI=1S/C10H10BClFNO3/c1-10(2)6-3-5(9(12)14-16)8(13)4-7(6)11(15)17-10/h3-4,15-16H,1-2H3
InChIKeyHBSDHSDBGJSMMY-UHFFFAOYSA-N
MW257.46 g/mol
LogP1.15
Rot. Bonds1

About 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride

6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride (PubChem CID 86685099) has the molecular formula C10H10BClFNO3 and a molecular weight of 257.46 g/mol. Its IUPAC name is 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride.

Molecular Properties

Compound Name6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride
PubChem CID86685099
Molecular FormulaC10H10BClFNO3
Molecular Weight257.46 g/mol
Exact Mass257.04
IUPAC Name6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride
SMILESCC1(C)OB(O)c2cc(F)c(C(Cl)=NO)cc21
InChIInChI=1S/C10H10BClFNO3/c1-10(2)6-3-5(9(12)14-16)8(13)4-7(6)11(15)17-10/h3-4,15-16H,1-2H3
InChIKeyHBSDHSDBGJSMMY-UHFFFAOYSA-N
XLogP1.15
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride?
The IUPAC name of 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride (CID 86685099) is 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride.
What is the SMILES notation for 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride?
The canonical SMILES for 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride is CC1(C)OB(O)c2cc(F)c(C(Cl)=NO)cc21.
What is the InChIKey of 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride?
The InChIKey is HBSDHSDBGJSMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BClFNO3/c1-10(2)6-3-5(9(12)14-16)8(13)4-7(6)11(15)17-10/h3-4,15-16H,1-2H3.
What are the key properties of 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride?
6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride has a molecular weight of 257.46 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride is sourced from PubChem (CID 86685099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).