trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide

C9H14BF3N4 — CID 169034757

IUPACtrifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide
SMILESF[B-](F)(F)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C9H13BF3N4/c11-10(12,13)8-16-4-6-17(7-5-16)9-14-2-1-3-15-9/h1-3H,4-8H2/q-1/p+1
InChIKeyHYLGDQKVFBJGKE-UHFFFAOYSA-O
MW246.04 g/mol
LogP-0.43
Rot. Bonds3

About trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide

trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide (PubChem CID 169034757) has the molecular formula C9H14BF3N4 and a molecular weight of 246.04 g/mol. Its IUPAC name is trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide
PubChem CID169034757
Molecular FormulaC9H14BF3N4
Molecular Weight246.04 g/mol
Exact Mass246.13
IUPAC Nametrifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide
SMILESF[B-](F)(F)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C9H13BF3N4/c11-10(12,13)8-16-4-6-17(7-5-16)9-14-2-1-3-15-9/h1-3H,4-8H2/q-1/p+1
InChIKeyHYLGDQKVFBJGKE-UHFFFAOYSA-O
XLogP-0.43
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.04
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7480071
2-[4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6936919
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541900
4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232362
3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 8542683
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
CID 7446364
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
CID 9232372
4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232328
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9338914

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide (CID 169034757) is trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide is F[B-](F)(F)C[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide?
The InChIKey is HYLGDQKVFBJGKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13BF3N4/c11-10(12,13)8-16-4-6-17(7-5-16)9-14-2-1-3-15-9/h1-3H,4-8H2/q-1/p+1.
What are the key properties of trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide?
trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide has a molecular weight of 246.04 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide is sourced from PubChem (CID 169034757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).