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3-fluoro-4-(isopropylcarbamoyl)phenylboronic acid

3-fluoro-4-(isopropylcarbamoyl)phenylboronic acid

CAS: 874289-16-4

Formula: C10H13BFNO3

SMILES: CC(C)NC(=O)C1=C(F)C=C(C=C1)B(O)O

IUPAC: {3-fluoro-4-[(propan-2-yl)carbamoyl]phenyl}boronic acid

InChI: InChI=1S/C10H13BFNO3/c1-6(2)13-10(14)8-4-3-7(11(15)16)5-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)

Composition: C (53.38%), H (5.82%), B (4.80%), F (8.44%), N (6.22%), O (21.33%)

Molar Mass: 225.03

Atom Count: 29

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 225.097251
Formal Charge 0
FSP3 0.3
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 3
InChIKey DZWRVLZSUCBLOK-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 53.96
Topological Polar Surface Area 69.56
Polarizability 21.62
Ring Count 1
Rotatable Bond Count 3

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