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4-bromo-2-(trifluoromethyl)quinoline-3-carboxylic acid

4-bromo-2-(trifluoromethyl)quinoline-3-carboxylic acid

CAS: 587886-11-1

Formula: C11H5BrF3NO2

SMILES: OC(=O)C1=C(Br)C2=CC=CC=C2N=C1C(F)(F)F

IUPAC: 4-bromo-2-(trifluoromethyl)quinoline-3-carboxylic acid

InChI: InChI=1S/C11H5BrF3NO2/c12-8-5-3-1-2-4-6(5)16-9(11(13,14)15)7(8)10(17)18/h1-4H,(H,17,18)

Composition: C (41.28%), H (1.57%), Br (24.96%), F (17.81%), N (4.38%), O (10.00%)

Molar Mass: 320.065

Atom Count: 23

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 318.945576
Formal Charge 0
FSP3 0.09
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey IMXGCAYXSYGXDF-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 60.46
Topological Polar Surface Area 50.19
Polarizability 23.5
Ring Count 2
Rotatable Bond Count 2

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