Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}benzoate

HCID 67433486

Basic information

Standard SMILES
COC(=O)c1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIKey
VDPOJBOAMIPTBX-UHFFFAOYSA-N
Molecular formula
C19H21BF3N3O4
Average molar mass
423.2 g/mol

Names & identifiers

Preferred name
Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}benzoate
IUPAC
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

Names & synonyms

methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}benzoateSCHEMBL2508460DB-4309381312535-53-7Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)-2-pyrimidinyl]amino]benzoate

Database identifiers

PubChem CID
67433486

Properties

Computed structural properties

Topological polar surface area
82.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
10
Rotatable bonds
5
Heavy atoms
30

Related reactions

3 records

Compound notes

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