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

C9H16BF3N- — CID 56655992

IUPAC3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCCCC1)[B-](F)(F)F
InChIInChI=1S/C9H16BF3N/c1-9(10(11,12)13)8-14-6-4-2-3-5-7-14/h1-8H2/q-1
InChIKeyRNUREPJWWVLENA-UHFFFAOYSA-N
MW206.04 g/mol
LogP2.81
Rot. Bonds3

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

3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 56655992) has the molecular formula C9H16BF3N- and a molecular weight of 206.04 g/mol. Its IUPAC name is 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID56655992
Molecular FormulaC9H16BF3N-
Molecular Weight206.04 g/mol
Exact Mass206.13
IUPAC Name3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCCCC1)[B-](F)(F)F
InChIInChI=1S/C9H16BF3N/c1-9(10(11,12)13)8-14-6-4-2-3-5-7-14/h1-8H2/q-1
InChIKeyRNUREPJWWVLENA-UHFFFAOYSA-N
XLogP2.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 52.81
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

1-(1,2-Difluoroprop-2-enyl)azepane
CID 129207794
Trifluoro-[3-[methyl(pentyl)amino]prop-1-en-2-yl]boranuide
CID 106745710
Trifluoro-[3-(4-methylazepan-1-yl)prop-1-en-2-yl]boranuide
CID 106746072
Trifluoro-[3-(2-methylazepan-1-yl)prop-1-en-2-yl]boranuide
CID 106746106
3-(4-Ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746110
3-(2-Ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746242
3-(Azepan-1-yl)propyl-trifluoroboranuide
CID 165996930
Potassium 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 56655991
Potassium trifluoro-[3-(2-methylazepan-1-yl)prop-1-en-2-yl]boranuide
CID 106746105
Potassium 3-(2-ethylazepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746241

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 56655992) is 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCCCCC1)[B-](F)(F)F.
What is the InChIKey of 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is RNUREPJWWVLENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BF3N/c1-9(10(11,12)13)8-14-6-4-2-3-5-7-14/h1-8H2/q-1.
What are the key properties of 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 206.04 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 56655992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).