[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid

C9H11BF3NO2 — CID 129319081

IUPAC[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid
SMILESCC(C)(c1ncccc1B(O)O)C(F)(F)F
InChIInChI=1S/C9H11BF3NO2/c1-8(2,9(11,12)13)7-6(10(15)16)4-3-5-14-7/h3-5,15-16H,1-2H3
InChIKeySBKXEVGQKKEDQC-UHFFFAOYSA-N
MW233.00 g/mol
LogP0.60
Rot. Bonds2

About [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid

[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid (PubChem CID 129319081) has the molecular formula C9H11BF3NO2 and a molecular weight of 233.00 g/mol. Its IUPAC name is [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid
PubChem CID129319081
Molecular FormulaC9H11BF3NO2
Molecular Weight233.00 g/mol
Exact Mass233.08
IUPAC Name[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid
SMILESCC(C)(c1ncccc1B(O)O)C(F)(F)F
InChIInChI=1S/C9H11BF3NO2/c1-8(2,9(11,12)13)7-6(10(15)16)4-3-5-14-7/h3-5,15-16H,1-2H3
InChIKeySBKXEVGQKKEDQC-UHFFFAOYSA-N
XLogP0.60
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.00
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-3-carboxylic acid
CID 129319079
(3-tert-butyl-2-pyridinyl)boronic acid
CID 150712343
2-tert-butylpyridine-3-carboxylic acid
CID 20815660
1,1,1-trifluoro-2-(2-methyl-3-pyridinyl)propan-2-ol
CID 127017192
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-3-amine
CID 152512709
2-(3-tert-butyl-2-pyridinyl)propan-2-ol
CID 166568505
3-tert-butyl-2-(2,3,3-trimethylbutan-2-yl)pyridine
CID 122695001
(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90014189
(2S)-2-amino-2-(3-fluoro-2-pyridinyl)propan-1-ol
CID 55276302
3-hydroxysulfanyl-2-(trifluoromethyl)pyridine
CID 164906047
[2-(1,1-difluoroethoxy)phenyl]boronic acid
CID 143235545
3-bromo-2-tert-butylsulfanylpyridine
CID 61373013

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid?
The IUPAC name of [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid (CID 129319081) is [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid?
The canonical SMILES for [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid is CC(C)(c1ncccc1B(O)O)C(F)(F)F.
What is the InChIKey of [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid?
The InChIKey is SBKXEVGQKKEDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF3NO2/c1-8(2,9(11,12)13)7-6(10(15)16)4-3-5-14-7/h3-5,15-16H,1-2H3.
What are the key properties of [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid?
[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid has a molecular weight of 233.00 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 129319081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).