5-iodo-2-methoxy-3-(trifluoromethyl)benzonitrile

5-iodo-2-methoxy-3-(trifluoromethyl)benzonitrile

CAS: 1445995-74-3

Formula: C9H5F3INO

SMILES: COC1=C(C=C(I)C=C1C(F)(F)F)C#N

IUPAC: 5-iodo-2-methoxy-3-(trifluoromethyl)benzonitrile

InChI: InChI=1S/C9H5F3INO/c1-15-8-5(4-14)2-6(13)3-7(8)9(10,11)12/h2-3H,1H3

Composition: C (33.05%), H (1.54%), F (17.43%), I (38.80%), N (4.28%), O (4.89%)

Molar Mass: 327.045

Atom Count: 20

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	326.93679
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	METMOUVZRLQWPY-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	57.58
Topological Polar Surface Area	33.02
Polarizability	21.47
Ring Count	1
Rotatable Bond Count	2

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