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2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)phenylboronic acid

2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)phenylboronic acid

CAS: 879609-79-7

Formula: C12H15BF3NO4

SMILES: CC(C)(C)OC(=O)NC1=C(C=CC(=C1)C(F)(F)F)B(O)O

IUPAC: (2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)phenyl)boronic acid

InChI: InChI=1S/C12H15BF3NO4/c1-11(2,3)21-10(18)17-9-6-7(12(14,15)16)4-5-8(9)13(19)20/h4-6,19-20H,1-3H3,(H,17,18)

Composition: C (47.25%), H (4.96%), B (3.54%), F (18.68%), N (4.59%), O (20.98%)

Molar Mass: 305.06

Atom Count: 36

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 305.104622
Formal Charge 0
FSP3 0.42
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey XKUPYQIWBDNXAB-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 66.87
Topological Polar Surface Area 78.79
Polarizability 25.9
Ring Count 1
Rotatable Bond Count 5

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95% <5 Days 879609-79-7 $1,540.00-$2,860.00$1,540.00$1,760.00$2,860.00
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