[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid

C12H16BF3N2O3 — CID 150926385

IUPAC[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid
SMILESCN1CCN(c2ccc(B(O)O)cc2OC(F)(F)F)CC1
InChIInChI=1S/C12H16BF3N2O3/c1-17-4-6-18(7-5-17)10-3-2-9(13(19)20)8-11(10)21-12(14,15)16/h2-3,8,19-20H,4-7H2,1H3
InChIKeyLFCOOBUEBORZGG-UHFFFAOYSA-N
MW304.08 g/mol
LogP0.02
Rot. Bonds3

About [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid

[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 150926385) has the molecular formula C12H16BF3N2O3 and a molecular weight of 304.08 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid
PubChem CID150926385
Molecular FormulaC12H16BF3N2O3
Molecular Weight304.08 g/mol
Exact Mass304.12
IUPAC Name[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid
SMILESCN1CCN(c2ccc(B(O)O)cc2OC(F)(F)F)CC1
InChIInChI=1S/C12H16BF3N2O3/c1-17-4-6-18(7-5-17)10-3-2-9(13(19)20)8-11(10)21-12(14,15)16/h2-3,8,19-20H,4-7H2,1H3
InChIKeyLFCOOBUEBORZGG-UHFFFAOYSA-N
XLogP0.02
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[2-(trifluoromethoxy)phenyl]piperazine
CID 167238583
1-methylpiperidin-4-ol;1-[2-(trifluoromethoxy)phenyl]pyrrolidine
CID 157039254
1-[3-ethyl-4-(trifluoromethoxy)phenyl]-4-methylpiperazine
CID 143781456
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol
CID 174964583
ethane;methane;N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 143697670
[2-(trifluoromethoxy)phenyl]boronic acid
CID 2777204
methane;[2-(trifluoromethoxy)phenyl]boronic acid
CID 158262052
[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
CID 124926588
2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175087892
4-[3-chloro-4-(trifluoromethoxy)phenyl]-1-methylpiperidin-4-ol
CID 177308842
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid (CID 150926385) is [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid is CN1CCN(c2ccc(B(O)O)cc2OC(F)(F)F)CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is LFCOOBUEBORZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N2O3/c1-17-4-6-18(7-5-17)10-3-2-9(13(19)20)8-11(10)21-12(14,15)16/h2-3,8,19-20H,4-7H2,1H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid?
[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 304.08 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 150926385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).