4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine

C16H25BF3N3O2 — CID 67363598

IUPAC4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine
SMILESCC1(C)OB(c2cnn(C3CCN(CC(F)(F)F)CC3)c2)OC1(C)C
InChIInChI=1S/C16H25BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-9-21-23(10-12)13-5-7-22(8-6-13)11-16(18,19)20/h9-10,13H,5-8,11H2,1-4H3
InChIKeyPQISZPRRUXCHJH-UHFFFAOYSA-N
MW359.20 g/mol
LogP2.38
Rot. Bonds3

About 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine (PubChem CID 67363598) has the molecular formula C16H25BF3N3O2 and a molecular weight of 359.20 g/mol. Its IUPAC name is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine.

Molecular Properties

Compound Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine
PubChem CID67363598
Molecular FormulaC16H25BF3N3O2
Molecular Weight359.20 g/mol
Exact Mass359.20
IUPAC Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine
SMILESCC1(C)OB(c2cnn(C3CCN(CC(F)(F)F)CC3)c2)OC1(C)C
InChIInChI=1S/C16H25BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-9-21-23(10-12)13-5-7-22(8-6-13)11-16(18,19)20/h9-10,13H,5-8,11H2,1-4H3
InChIKeyPQISZPRRUXCHJH-UHFFFAOYSA-N
XLogP2.38
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine?
The IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine (CID 67363598) is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine.
What is the SMILES notation for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine?
The canonical SMILES for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine is CC1(C)OB(c2cnn(C3CCN(CC(F)(F)F)CC3)c2)OC1(C)C.
What is the InChIKey of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine?
The InChIKey is PQISZPRRUXCHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-9-21-23(10-12)13-5-7-22(8-6-13)11-16(18,19)20/h9-10,13H,5-8,11H2,1-4H3.
What are the key properties of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine?
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine has a molecular weight of 359.20 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine is sourced from PubChem (CID 67363598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).