4-iodo-3-(trifluoromethyl)benzoic acid

4-iodo-3-(trifluoromethyl)benzoic acid

CAS: 914636-20-7

Formula: C8H4F3IO2

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

IUPAC: 4-iodo-3-(trifluoromethyl)benzoic acid

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