3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine

C12H16BF3N2O2 — CID 167996671

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine
SMILES[H]/N=C1\C=CC(B2OC(C)(C)C(C)(C)O2)C(C(F)(F)F)=N1
InChIInChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)7-5-6-8(17)18-9(7)12(14,15)16/h5-7,17H,1-4H3/b17-8+
InChIKeyYLMMWMKXPNDZTI-CAOOACKPSA-N
MW288.08 g/mol
LogP3.00
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine (PubChem CID 167996671) has the molecular formula C12H16BF3N2O2 and a molecular weight of 288.08 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine
PubChem CID167996671
Molecular FormulaC12H16BF3N2O2
Molecular Weight288.08 g/mol
Exact Mass288.13
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine
SMILES[H]/N=C1\C=CC(B2OC(C)(C)C(C)(C)O2)C(C(F)(F)F)=N1
InChIInChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)7-5-6-8(17)18-9(7)12(14,15)16/h5-7,17H,1-4H3/b17-8+
InChIKeyYLMMWMKXPNDZTI-CAOOACKPSA-N
XLogP3.00
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine
CID 176634358
5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine
CID 157034876
4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane
CID 135392987
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one
CID 171035254
2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987087
3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 172644739
4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 176808121
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole
CID 15264672
4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane
CID 154712177
2-[4,4-bis(fluoromethyl)cyclohexa-2,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460384
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine
CID 163640334

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine (CID 167996671) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine is [H]/N=C1\C=CC(B2OC(C)(C)C(C)(C)O2)C(C(F)(F)F)=N1.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine?
The InChIKey is YLMMWMKXPNDZTI-CAOOACKPSA-N. The full InChI is InChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)7-5-6-8(17)18-9(7)12(14,15)16/h5-7,17H,1-4H3/b17-8+.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine has a molecular weight of 288.08 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine is sourced from PubChem (CID 167996671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).