2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate

C12H22B3F14N2O-3 — CID 174172876

IUPAC2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate
SMILESCN1CCN(CC2CCOCC2)C(C(F)F)C1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C12H22F2N2O.3BF4/c1-15-4-5-16(11(9-15)12(13)14)8-10-2-6-17-7-3-10;3*2-1(3,4)5/h10-12H,2-9H2,1H3;;;/q;3*-1
InChIKeyVTFQJLOTCJFROD-UHFFFAOYSA-N
MW508.73 g/mol
LogP5.19
Rot. Bonds3

About 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate

2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate (PubChem CID 174172876) has the molecular formula C12H22B3F14N2O-3 and a molecular weight of 508.73 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate.

Molecular Properties

Compound Name2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate
PubChem CID174172876
Molecular FormulaC12H22B3F14N2O-3
Molecular Weight508.73 g/mol
Exact Mass509.18
IUPAC Name2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate
SMILESCN1CCN(CC2CCOCC2)C(C(F)F)C1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C12H22F2N2O.3BF4/c1-15-4-5-16(11(9-15)12(13)14)8-10-2-6-17-7-3-10;3*2-1(3,4)5/h10-12H,2-9H2,1H3;;;/q;3*-1
InChIKeyVTFQJLOTCJFROD-UHFFFAOYSA-N
XLogP5.19
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate?
The IUPAC name of 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate (CID 174172876) is 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate.
What is the SMILES notation for 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate?
The canonical SMILES for 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate is CN1CCN(CC2CCOCC2)C(C(F)F)C1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate?
The InChIKey is VTFQJLOTCJFROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O.3BF4/c1-15-4-5-16(11(9-15)12(13)14)8-10-2-6-17-7-3-10;3*2-1(3,4)5/h10-12H,2-9H2,1H3;;;/q;3*-1.
What are the key properties of 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate?
2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate has a molecular weight of 508.73 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate is sourced from PubChem (CID 174172876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).