potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide

C7H3BClF3KNO — CID 167734889

IUPACpotassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide
SMILESF[B-](F)(F)c1ccc2onc(Cl)c2c1.[K+]
InChIInChI=1S/C7H3BClF3NO.K/c9-7-5-3-4(8(10,11)12)1-2-6(5)14-13-7;/h1-3H;/q-1;+1
InChIKeyYKSFOHDTRMNBFK-UHFFFAOYSA-N
MW259.46 g/mol
LogP-0.46
Rot. Bonds1

About potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide

potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide (PubChem CID 167734889) has the molecular formula C7H3BClF3KNO and a molecular weight of 259.46 g/mol. Its IUPAC name is potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide
PubChem CID167734889
Molecular FormulaC7H3BClF3KNO
Molecular Weight259.46 g/mol
Exact Mass258.96
IUPAC Namepotassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide
SMILESF[B-](F)(F)c1ccc2onc(Cl)c2c1.[K+]
InChIInChI=1S/C7H3BClF3NO.K/c9-7-5-3-4(8(10,11)12)1-2-6(5)14-13-7;/h1-3H;/q-1;+1
InChIKeyYKSFOHDTRMNBFK-UHFFFAOYSA-N
XLogP-0.46
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide?
The IUPAC name of potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide (CID 167734889) is potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide.
What is the SMILES notation for potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide?
The canonical SMILES for potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide is F[B-](F)(F)c1ccc2onc(Cl)c2c1.[K+].
What is the InChIKey of potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide?
The InChIKey is YKSFOHDTRMNBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BClF3NO.K/c9-7-5-3-4(8(10,11)12)1-2-6(5)14-13-7;/h1-3H;/q-1;+1.
What are the key properties of potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide?
potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide has a molecular weight of 259.46 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3-chloro-1,2-benzoxazol-5-yl)-trifluoroboranuide is sourced from PubChem (CID 167734889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).