trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide

C8H12BF3N3S- — CID 55233776

IUPACtrifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide
SMILESF[B-](F)(F)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C8H12BF3N3S/c10-9(11,12)7-14-2-4-15(5-3-14)8-13-1-6-16-8/h1,6H,2-5,7H2/q-1
InChIKeyQMLJGHLIKOYTAF-UHFFFAOYSA-N
MW250.08 g/mol
LogP1.65
Rot. Bonds3

About trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide

trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide (PubChem CID 55233776) has the molecular formula C8H12BF3N3S- and a molecular weight of 250.08 g/mol. Its IUPAC name is trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide
PubChem CID55233776
Molecular FormulaC8H12BF3N3S-
Molecular Weight250.08 g/mol
Exact Mass250.08
IUPAC Nametrifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide
SMILESF[B-](F)(F)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C8H12BF3N3S/c10-9(11,12)7-14-2-4-15(5-3-14)8-13-1-6-16-8/h1,6H,2-5,7H2/q-1
InChIKeyQMLJGHLIKOYTAF-UHFFFAOYSA-N
XLogP1.65
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide (CID 55233776) is trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide is F[B-](F)(F)CN1CCN(c2nccs2)CC1.
What is the InChIKey of trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide?
The InChIKey is QMLJGHLIKOYTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BF3N3S/c10-9(11,12)7-14-2-4-15(5-3-14)8-13-1-6-16-8/h1,6H,2-5,7H2/q-1.
What are the key properties of trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide?
trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide has a molecular weight of 250.08 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]boranuide is sourced from PubChem (CID 55233776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).