potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide

C9H7BF3KO — CID 164673891

IUPACpotassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide
SMILESO=C(/C=C/c1ccccc1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H7BF3O.K/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8;/h1-7H;/q-1;+1/b7-6+;
InChIKeyPMNBFQRYUFXRJZ-UHDJGPCESA-N
MW238.06 g/mol
LogP-0.34
Rot. Bonds3

About potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide

potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide (PubChem CID 164673891) has the molecular formula C9H7BF3KO and a molecular weight of 238.06 g/mol. Its IUPAC name is potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide
PubChem CID164673891
Molecular FormulaC9H7BF3KO
Molecular Weight238.06 g/mol
Exact Mass238.02
IUPAC Namepotassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide
SMILESO=C(/C=C/c1ccccc1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H7BF3O.K/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8;/h1-7H;/q-1;+1/b7-6+;
InChIKeyPMNBFQRYUFXRJZ-UHDJGPCESA-N
XLogP-0.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.06
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide?
The IUPAC name of potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide (CID 164673891) is potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide?
The canonical SMILES for potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide is O=C(/C=C/c1ccccc1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide?
The InChIKey is PMNBFQRYUFXRJZ-UHDJGPCESA-N. The full InChI is InChI=1S/C9H7BF3O.K/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8;/h1-7H;/q-1;+1/b7-6+;.
What are the key properties of potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide?
potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide has a molecular weight of 238.06 g/mol, XLogP of -0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(E)-3-phenylprop-2-enoyl]boranuide is sourced from PubChem (CID 164673891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).