potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide

C9H18BF3KN — CID 104692632

IUPACpotassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide
SMILESCCC1CCCCCN1C[B-](F)(F)F.[K+]
InChIInChI=1S/C9H18BF3N.K/c1-2-9-6-4-3-5-7-14(9)8-10(11,12)13;/h9H,2-8H2,1H3;/q-1;+1
InChIKeyYJXRMWBMQSQNEL-UHFFFAOYSA-N
MW247.15 g/mol
LogP0.03
Rot. Bonds3

About potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide

potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide (PubChem CID 104692632) has the molecular formula C9H18BF3KN and a molecular weight of 247.15 g/mol. Its IUPAC name is potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide
PubChem CID104692632
Molecular FormulaC9H18BF3KN
Molecular Weight247.15 g/mol
Exact Mass247.11
IUPAC Namepotassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide
SMILESCCC1CCCCCN1C[B-](F)(F)F.[K+]
InChIInChI=1S/C9H18BF3N.K/c1-2-9-6-4-3-5-7-14(9)8-10(11,12)13;/h9H,2-8H2,1H3;/q-1;+1
InChIKeyYJXRMWBMQSQNEL-UHFFFAOYSA-N
XLogP0.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide?
The IUPAC name of potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide (CID 104692632) is potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide is CCC1CCCCCN1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide?
The InChIKey is YJXRMWBMQSQNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BF3N.K/c1-2-9-6-4-3-5-7-14(9)8-10(11,12)13;/h9H,2-8H2,1H3;/q-1;+1.
What are the key properties of potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide?
potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide has a molecular weight of 247.15 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2-ethylazepan-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 104692632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).