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3-iodo-5-(trifluoromethyl)benzoic acid

3-iodo-5-(trifluoromethyl)benzoic acid

CAS: 28186-62-1

Formula: C8H4F3IO2

SMILES: OC(=O)C1=CC(I)=CC(=C1)C(F)(F)F

IUPAC: 3-iodo-5-(trifluoromethyl)benzoic acid

InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,(H,13,14)

Composition: C (30.41%), H (1.28%), F (18.04%), I (40.16%), O (10.13%)

Molar Mass: 316.018

Atom Count: 18

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 315.92081
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey WKBZOFRUGGDTEU-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.65
Topological Polar Surface Area 37.3
Polarizability 19.63
Ring Count 1
Rotatable Bond Count 2

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