potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide

C9H8BBrF4KNO — CID 118704617

IUPACpotassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide
SMILESO=C(CC[B-](F)(F)F)Nc1cc(Br)ccc1F.[K+]
InChIInChI=1S/C9H8BBrF4NO.K/c11-6-1-2-7(12)8(5-6)16-9(17)3-4-10(13,14)15;/h1-2,5H,3-4H2,(H,16,17);/q-1;+1
InChIKeyVWAOLWKLWSVCNY-UHFFFAOYSA-N
MW351.98 g/mol
LogP0.77
Rot. Bonds4

About potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide

potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide (PubChem CID 118704617) has the molecular formula C9H8BBrF4KNO and a molecular weight of 351.98 g/mol. Its IUPAC name is potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide
PubChem CID118704617
Molecular FormulaC9H8BBrF4KNO
Molecular Weight351.98 g/mol
Exact Mass350.95
IUPAC Namepotassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide
SMILESO=C(CC[B-](F)(F)F)Nc1cc(Br)ccc1F.[K+]
InChIInChI=1S/C9H8BBrF4NO.K/c11-6-1-2-7(12)8(5-6)16-9(17)3-4-10(13,14)15;/h1-2,5H,3-4H2,(H,16,17);/q-1;+1
InChIKeyVWAOLWKLWSVCNY-UHFFFAOYSA-N
XLogP0.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.98
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
4-amino-N-(5-bromo-2-fluorophenyl)butanamide;hydrochloride
CID 119281028
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide
CID 60850786
3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
CID 43555865
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95621041
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883
2-(5-bromo-2-fluoroanilino)acetic acid
CID 43555633
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 42990299
N-(5-bromo-2-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343963

Frequently Asked Questions

What is the IUPAC name of potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide?
The IUPAC name of potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide (CID 118704617) is potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide.
What is the SMILES notation for potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide?
The canonical SMILES for potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide is O=C(CC[B-](F)(F)F)Nc1cc(Br)ccc1F.[K+].
What is the InChIKey of potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide?
The InChIKey is VWAOLWKLWSVCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BBrF4NO.K/c11-6-1-2-7(12)8(5-6)16-9(17)3-4-10(13,14)15;/h1-2,5H,3-4H2,(H,16,17);/q-1;+1.
What are the key properties of potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide?
potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide has a molecular weight of 351.98 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide is sourced from PubChem (CID 118704617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).