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methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoate

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoate

CAS: 1371589-09-1

Formula: C15H18BF3O4

SMILES: COC(=O)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C(=C1)C(F)(F)F

IUPAC: methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoate

InChI: InChI=1S/C15H18BF3O4/c1-13(2)14(3,4)23-16(22-13)11-7-6-9(12(20)21-5)8-10(11)15(17,18)19/h6-8H,1-5H3

Composition: C (54.58%), H (5.50%), B (3.27%), F (17.27%), O (19.39%)

Molar Mass: 330.11

Atom Count: 41

Heavy Atom Count: 23

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 330.125024
Formal Charge 0
FSP3 0.53
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey AYHRJMPGPKEQBG-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 73.71
Topological Polar Surface Area 44.76
Polarizability 29.57
Ring Count 2
Rotatable Bond Count 4

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