3-[(3-chloro-4-fluorophenyl)carbamoyl]phenylboronic acid

3-[(3-chloro-4-fluorophenyl)carbamoyl]phenylboronic acid

CAS: 1072946-04-3

Formula: C13H10BClFNO3

SMILES: OB(O)C1=CC=CC(=C1)C(=O)NC1=CC=C(F)C(Cl)=C1

IUPAC: {3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl}boronic acid

InChI: InChI=1S/C13H10BClFNO3/c15-11-7-10(4-5-12(11)16)17-13(18)8-2-1-3-9(6-8)14(19)20/h1-7,19-20H,(H,17,18)

Composition: C (53.20%), H (3.43%), B (3.68%), Cl (12.08%), F (6.47%), N (4.77%), O (16.35%)

Molar Mass: 293.49

Atom Count: 30

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	293.042629
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
InChIKey	RSMFAQCLGXKQAT-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	71.16
Topological Polar Surface Area	69.56
Polarizability	27.77
Ring Count	2
Rotatable Bond Count	3

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