potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide

C9H16BF3KN — CID 56655991

IUPACpotassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCCCC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H16BF3N.K/c1-9(10(11,12)13)8-14-6-4-2-3-5-7-14;/h1-8H2;/q-1;+1
InChIKeyAPQJCTXAICBEMQ-UHFFFAOYSA-N
MW245.14 g/mol
LogP-0.19
Rot. Bonds3

About potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide

potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 56655991) has the molecular formula C9H16BF3KN and a molecular weight of 245.14 g/mol. Its IUPAC name is potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID56655991
Molecular FormulaC9H16BF3KN
Molecular Weight245.14 g/mol
Exact Mass245.10
IUPAC Namepotassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCCCC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H16BF3N.K/c1-9(10(11,12)13)8-14-6-4-2-3-5-7-14;/h1-8H2;/q-1;+1
InChIKeyAPQJCTXAICBEMQ-UHFFFAOYSA-N
XLogP-0.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(Azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 56655992
Trifluoro-[3-(2-methylazepan-1-yl)prop-1-en-2-yl]boranuide
CID 106746106
3-(2-Ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746242
Potassium trifluoro-[3-[methyl(pentyl)amino]prop-1-en-2-yl]boranuide
CID 106745709
Potassium trifluoro-[3-(4-methylazepan-1-yl)prop-1-en-2-yl]boranuide
CID 106746071
Potassium trifluoro-[3-(2-methylazepan-1-yl)prop-1-en-2-yl]boranuide
CID 106746105
Potassium 3-(4-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746109
Potassium 3-(2-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746241
Potassium [3-(azepan-1-yl)propyl]trifluoroboranuide
CID 165996929

Frequently Asked Questions

What is the IUPAC name of potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 56655991) is potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCCCCC1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is APQJCTXAICBEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BF3N.K/c1-9(10(11,12)13)8-14-6-4-2-3-5-7-14;/h1-8H2;/q-1;+1.
What are the key properties of potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 245.14 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 56655991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).