[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid

C5H5BF3N3O2 — CID 71463633

IUPAC[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
SMILESNc1ncc(B(O)O)c(C(F)(F)F)n1
InChIInChI=1S/C5H5BF3N3O2/c7-5(8,9)3-2(6(13)14)1-11-4(10)12-3/h1,13-14H,(H2,10,11,12)
InChIKeyJBMGOFGRYOYOSW-UHFFFAOYSA-N
MW206.92 g/mol
LogP-1.24
Rot. Bonds1

About [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid

[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 71463633) has the molecular formula C5H5BF3N3O2 and a molecular weight of 206.92 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
PubChem CID71463633
Molecular FormulaC5H5BF3N3O2
Molecular Weight206.92 g/mol
Exact Mass207.04
IUPAC Name[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
SMILESNc1ncc(B(O)O)c(C(F)(F)F)n1
InChIInChI=1S/C5H5BF3N3O2/c7-5(8,9)3-2(6(13)14)1-11-4(10)12-3/h1,13-14H,(H2,10,11,12)
InChIKeyJBMGOFGRYOYOSW-UHFFFAOYSA-N
XLogP-1.24
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.92
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
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 [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 71463633) is [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid is Nc1ncc(B(O)O)c(C(F)(F)F)n1.
What is the InChIKey of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The InChIKey is JBMGOFGRYOYOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BF3N3O2/c7-5(8,9)3-2(6(13)14)1-11-4(10)12-3/h1,13-14H,(H2,10,11,12).
What are the key properties of [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 206.92 g/mol, XLogP of -1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 71463633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).