2-fluoro-5-nitro-3-(trifluoromethyl)phenylboronic acid

2-fluoro-5-nitro-3-(trifluoromethyl)phenylboronic acid

CAS: 2096335-05-4

Formula: C7H4BF4NO4

SMILES: OB(O)C1=CC(=CC(=C1F)C(F)(F)F)[N+]([O-])=O

IUPAC: [2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]boronic acid

InChI: InChI=1S/C7H4BF4NO4/c9-6-4(7(10,11)12)1-3(13(16)17)2-5(6)8(14)15/h1-2,14-15H

Composition: C (33.24%), H (1.59%), B (4.27%), F (30.05%), N (5.54%), O (25.30%)

Molar Mass: 252.92

Atom Count: 21

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	253.01695
Formal Charge	0
FSP3	0.14
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	JLECLSFKCRIQKN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	43.11
Topological Polar Surface Area	83.6
Polarizability	16.9
Ring Count	1
Rotatable Bond Count	3

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