potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide

C9H17BF3KN2 — CID 56655995

IUPACpotassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCCN(C)CC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H17BF3N2.K/c1-9(10(11,12)13)8-15-5-3-4-14(2)6-7-15;/h1,3-8H2,2H3;/q-1;+1
InChIKeyAZJKXUIWEQWJRK-UHFFFAOYSA-N
MW260.15 g/mol
LogP-1.43
Rot. Bonds3

About potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide

potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 56655995) has the molecular formula C9H17BF3KN2 and a molecular weight of 260.15 g/mol. Its IUPAC name is potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide
PubChem CID56655995
Molecular FormulaC9H17BF3KN2
Molecular Weight260.15 g/mol
Exact Mass260.11
IUPAC Namepotassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCCN(C)CC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H17BF3N2.K/c1-9(10(11,12)13)8-15-5-3-4-14(2)6-7-15;/h1,3-8H2,2H3;/q-1;+1
InChIKeyAZJKXUIWEQWJRK-UHFFFAOYSA-N
XLogP-1.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
potassium 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746001
potassium trifluoro-[3-(1,4-oxazepan-4-yl)prop-1-en-2-yl]boranuide
CID 106746009
potassium trifluoro-[3-(3-methoxy-3-methylpiperidin-1-yl)prop-1-en-2-yl]boranuide
CID 107394507
potassium 3-(3-azaspiro[5.5]undecan-3-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746003
trifluoro(3-morpholin-4-ylprop-1-en-2-yl)boranuide
CID 56655901
3-[4-(dimethylamino)piperidin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106745730
potassium trifluoro-[3-[4-(methoxymethyl)piperidin-1-yl]prop-1-en-2-yl]boranuide
CID 106746097
potassium trifluoro-[3-[methyl-(1-methylpiperidin-4-yl)amino]prop-1-en-2-yl]boranuide
CID 106745621
N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 89043934
1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane
CID 18541096
3-(2,2-dimethylpyrrolidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746056

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide (CID 56655995) is potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide is C=C(CN1CCCN(C)CC1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is AZJKXUIWEQWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BF3N2.K/c1-9(10(11,12)13)8-15-5-3-4-14(2)6-7-15;/h1,3-8H2,2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 260.15 g/mol, XLogP of -1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 56655995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).