potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide

C7H5BF4KNO3 — CID 104832470

IUPACpotassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
SMILESO=[N+]([O-])c1cccc(F)c1OC[B-](F)(F)F.[K+]
InChIInChI=1S/C7H5BF4NO3.K/c9-5-2-1-3-6(13(14)15)7(5)16-4-8(10,11)12;/h1-3H,4H2;/q-1;+1
InChIKeyIEGDJVWEOVZGDT-UHFFFAOYSA-N
MW277.02 g/mol
LogP-0.50
Rot. Bonds4

About potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide

potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide (PubChem CID 104832470) has the molecular formula C7H5BF4KNO3 and a molecular weight of 277.02 g/mol. Its IUPAC name is potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
PubChem CID104832470
Molecular FormulaC7H5BF4KNO3
Molecular Weight277.02 g/mol
Exact Mass276.99
IUPAC Namepotassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
SMILESO=[N+]([O-])c1cccc(F)c1OC[B-](F)(F)F.[K+]
InChIInChI=1S/C7H5BF4NO3.K/c9-5-2-1-3-6(13(14)15)7(5)16-4-8(10,11)12;/h1-3H,4H2;/q-1;+1
InChIKeyIEGDJVWEOVZGDT-UHFFFAOYSA-N
XLogP-0.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.02
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980
3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
CID 104832559
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
CID 104831603
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
5-[(2-fluoro-6-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 104832417
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
4-(2-fluoro-6-nitrophenoxy)butane-1-sulfonamide
CID 104832483
3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
CID 104832396

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide (CID 104832470) is potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide is O=[N+]([O-])c1cccc(F)c1OC[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide?
The InChIKey is IEGDJVWEOVZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF4NO3.K/c9-5-2-1-3-6(13(14)15)7(5)16-4-8(10,11)12;/h1-3H,4H2;/q-1;+1.
What are the key properties of potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide?
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide has a molecular weight of 277.02 g/mol, XLogP of -0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide is sourced from PubChem (CID 104832470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).