potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide

C12H14BF3KNO — CID 106746051

IUPACpotassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCOc2ccccc2C1)[B-](F)(F)F.[K+]
InChIInChI=1S/C12H14BF3NO.K/c1-10(13(14,15)16)8-17-6-7-18-12-5-3-2-4-11(12)9-17;/h2-5H,1,6-9H2;/q-1;+1
InChIKeyCTIFJUWFFYHZNF-UHFFFAOYSA-N
MW295.15 g/mol
LogP-0.17
Rot. Bonds3

About potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide

potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746051) has the molecular formula C12H14BF3KNO and a molecular weight of 295.15 g/mol. Its IUPAC name is potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746051
Molecular FormulaC12H14BF3KNO
Molecular Weight295.15 g/mol
Exact Mass295.08
IUPAC Namepotassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCOc2ccccc2C1)[B-](F)(F)F.[K+]
InChIInChI=1S/C12H14BF3NO.K/c1-10(13(14,15)16)8-17-6-7-18-12-5-3-2-4-11(12)9-17;/h2-5H,1,6-9H2;/q-1;+1
InChIKeyCTIFJUWFFYHZNF-UHFFFAOYSA-N
XLogP-0.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide with MolForge

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
CID 103070559
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine
CID 103070562
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
CID 63193142
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 60972282
(1R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-fluorophenyl)ethanol
CID 124506000
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 50959855
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-ol
CID 55160022
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexan-1-ol
CID 63192865

Frequently Asked Questions

What is the IUPAC name of potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746051) is potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCOc2ccccc2C1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is CTIFJUWFFYHZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BF3NO.K/c1-10(13(14,15)16)8-17-6-7-18-12-5-3-2-4-11(12)9-17;/h2-5H,1,6-9H2;/q-1;+1.
What are the key properties of potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 295.15 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).