[6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid

C7H8BF3N2O2 — CID 167311821

IUPAC[6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCNc1cc(C(F)(F)F)c(B(O)O)cn1
InChIInChI=1S/C7H8BF3N2O2/c1-12-6-2-4(7(9,10)11)5(3-13-6)8(14)15/h2-3,14-15H,1H3,(H,12,13)
InChIKeyDKTWPSKZLACRJW-UHFFFAOYSA-N
MW219.96 g/mol
LogP-0.18
Rot. Bonds2

About [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid

[6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 167311821) has the molecular formula C7H8BF3N2O2 and a molecular weight of 219.96 g/mol. Its IUPAC name is [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID167311821
Molecular FormulaC7H8BF3N2O2
Molecular Weight219.96 g/mol
Exact Mass220.06
IUPAC Name[6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCNc1cc(C(F)(F)F)c(B(O)O)cn1
InChIInChI=1S/C7H8BF3N2O2/c1-12-6-2-4(7(9,10)11)5(3-13-6)8(14)15/h2-3,14-15H,1H3,(H,12,13)
InChIKeyDKTWPSKZLACRJW-UHFFFAOYSA-N
XLogP-0.18
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.96
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
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 [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 167311821) is [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid is CNc1cc(C(F)(F)F)c(B(O)O)cn1.
What is the InChIKey of [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is DKTWPSKZLACRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF3N2O2/c1-12-6-2-4(7(9,10)11)5(3-13-6)8(14)15/h2-3,14-15H,1H3,(H,12,13).
What are the key properties of [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid?
[6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 219.96 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 167311821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).