[2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid

C11H22BF3N2O4 — CID 175952229

IUPAC[2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid
SMILESCOCC1(F)N(CC(C)C)CCN(COB(O)O)C1(F)F
InChIInChI=1S/C11H22BF3N2O4/c1-9(2)6-16-4-5-17(8-21-12(18)19)11(14,15)10(16,13)7-20-3/h9,18-19H,4-8H2,1-3H3
InChIKeyHIYXGVAUVUALMN-UHFFFAOYSA-N
MW314.11 g/mol
LogP0.11
Rot. Bonds7

About [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid

[2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid (PubChem CID 175952229) has the molecular formula C11H22BF3N2O4 and a molecular weight of 314.11 g/mol. Its IUPAC name is [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid.

Molecular Properties

Compound Name[2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid
PubChem CID175952229
Molecular FormulaC11H22BF3N2O4
Molecular Weight314.11 g/mol
Exact Mass314.16
IUPAC Name[2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid
SMILESCOCC1(F)N(CC(C)C)CCN(COB(O)O)C1(F)F
InChIInChI=1S/C11H22BF3N2O4/c1-9(2)6-16-4-5-17(8-21-12(18)19)11(14,15)10(16,13)7-20-3/h9,18-19H,4-8H2,1-3H3
InChIKeyHIYXGVAUVUALMN-UHFFFAOYSA-N
XLogP0.11
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid?
The IUPAC name of [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid (CID 175952229) is [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid.
What is the SMILES notation for [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid?
The canonical SMILES for [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid is COCC1(F)N(CC(C)C)CCN(COB(O)O)C1(F)F.
What is the InChIKey of [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid?
The InChIKey is HIYXGVAUVUALMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BF3N2O4/c1-9(2)6-16-4-5-17(8-21-12(18)19)11(14,15)10(16,13)7-20-3/h9,18-19H,4-8H2,1-3H3.
What are the key properties of [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid?
[2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid has a molecular weight of 314.11 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3-trifluoro-3-(methoxymethyl)-4-(2-methylpropyl)piperazin-1-yl]methoxyboronic acid is sourced from PubChem (CID 175952229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).