[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide

C9H20BF3N3- — CID 55233982

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide
SMILESCN(C)CCN1CCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C9H20BF3N3/c1-14(2)3-4-15-5-7-16(8-6-15)9-10(11,12)13/h3-9H2,1-2H3/q-1
InChIKeyHHGUDVBYQRLAST-UHFFFAOYSA-N
MW238.09 g/mol
LogP0.55
Rot. Bonds5

About [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide (PubChem CID 55233982) has the molecular formula C9H20BF3N3- and a molecular weight of 238.09 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide
PubChem CID55233982
Molecular FormulaC9H20BF3N3-
Molecular Weight238.09 g/mol
Exact Mass238.17
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide
SMILESCN(C)CCN1CCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C9H20BF3N3/c1-14(2)3-4-15-5-7-16(8-6-15)9-10(11,12)13/h3-9H2,1-2H3/q-1
InChIKeyHHGUDVBYQRLAST-UHFFFAOYSA-N
XLogP0.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;ethane
CID 143417406
trifluoro-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]boranuide
CID 63703561
potassium 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746001
2-[13-[2-(dimethylamino)ethyl]-1,4,7,10,13,16-hexazatricyclo[14.2.2.27,10]docosa-8,17-dien-4-yl]-N,N-dimethylethanamine
CID 155177393
N,N-dimethyl-2-[4-(3-methylbutyl)piperazin-1-yl]ethanamine
CID 164595282
3-(aziridin-1-yl)-N,N-dimethylpropan-1-amine
CID 154296752
2-(4,4-dimethylpiperazin-4-ium-1-yl)-N,N-dimethylethanamine
CID 139156598
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 66222136
N,N-dimethyl-2-[4-(oxiran-2-ylmethyl)piperazin-1-yl]ethanamine
CID 62887185
N,N-dimethyl-2-(4-pent-4-ynylpiperazin-1-yl)ethanamine
CID 115872596
zinc;N,N-dimethyl-2-morpholin-4-ylethanamine;dichloride
CID 70152362
2-[4-[(4-iodophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 65490706

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide?
The IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide (CID 55233982) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide is CN(C)CCN1CCN(C[B-](F)(F)F)CC1.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide?
The InChIKey is HHGUDVBYQRLAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BF3N3/c1-14(2)3-4-15-5-7-16(8-6-15)9-10(11,12)13/h3-9H2,1-2H3/q-1.
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide has a molecular weight of 238.09 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl-trifluoroboranuide is sourced from PubChem (CID 55233982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).