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methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

CAS: 872624-52-7

Formula: C9H7F3INO2

SMILES: COC(=O)C1=CC(I)=C(C=C1N)C(F)(F)F

IUPAC: methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

InChI: InChI=1S/C9H7F3INO2/c1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12/h2-3H,14H2,1H3

Composition: C (31.33%), H (2.04%), F (16.52%), I (36.78%), N (4.06%), O (9.27%)

Molar Mass: 345.06

Atom Count: 23

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 344.94736
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey ILCBGAMVQYUDFL-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 62.12
Topological Polar Surface Area 52.32
Polarizability 22.77
Ring Count 1
Rotatable Bond Count 3

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