trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide

C7H16BF3N2O — CID 140686855

IUPACtrifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide
SMILESOCCN1CC[NH+](C[B-](F)(F)F)CC1
InChIInChI=1S/C7H15BF3N2O/c9-8(10,11)7-13-3-1-12(2-4-13)5-6-14/h14H,1-7H2/q-1/p+1
InChIKeyMTCFHNNZDPVGIH-UHFFFAOYSA-O
MW212.02 g/mol
LogP-1.43
Rot. Bonds4

About trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide

trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide (PubChem CID 140686855) has the molecular formula C7H16BF3N2O and a molecular weight of 212.02 g/mol. Its IUPAC name is trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide
PubChem CID140686855
Molecular FormulaC7H16BF3N2O
Molecular Weight212.02 g/mol
Exact Mass212.13
IUPAC Nametrifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide
SMILESOCCN1CC[NH+](C[B-](F)(F)F)CC1
InChIInChI=1S/C7H15BF3N2O/c9-8(10,11)7-13-3-1-12(2-4-13)5-6-14/h14H,1-7H2/q-1/p+1
InChIKeyMTCFHNNZDPVGIH-UHFFFAOYSA-O
XLogP-1.43
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.02
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trifluoro-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]boranuide
CID 63703561
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
fluoro hypofluorite;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
CID 70545422
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;[4-(hydroxymethyl)piperazin-1-yl]methanol
CID 69172076
bis(2-piperidin-1-ylethanol);dihydroiodide
CID 175097300
2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 80695797
2-(4-methanidylpiperazin-1-yl)ethanol
CID 20723281
ethane;2-(4-methylpiperazin-1-yl)ethanol;vanadium
CID 176984837
2-[7-(2-amino-2-oxoethyl)-4,10-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101001022
2-(1,4,7,10-tetrazacyclododec-1-yl)ethanol
CID 12963738
2-piperazin-1-ylethanol;dihydrochloride
CID 21254470
2-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol
CID 70808226

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide (CID 140686855) is trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide is OCCN1CC[NH+](C[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide?
The InChIKey is MTCFHNNZDPVGIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15BF3N2O/c9-8(10,11)7-13-3-1-12(2-4-13)5-6-14/h14H,1-7H2/q-1/p+1.
What are the key properties of trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide?
trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide has a molecular weight of 212.02 g/mol, XLogP of -1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]boranuide is sourced from PubChem (CID 140686855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).