chempirical

4-Iodo-2-(trifluoromethyl)benzonitrile

C8H3F3INCAS 101066-87-9297.02 g/mol

Open in Covalent MOL file
IFFFN
Alkyl halideAryl halideNitrile

Properties

Molecular formula
C8H3F3IN
Molar mass
297.02 g/mol
Exact mass
296.9262 Da
logP
3.18Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
101066-87-9
SMILES
C1=CC(=C(C=C1I)C(F)(F)F)C#N
InChIKey
RBRTXKYFMXVIER-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F3IN/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Iodo-2-(trifluoromethyl)benzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Cyano-3-(trifluoromethyl)aniline654-70-660 % similar 2-(Trifluoromethyl)benzonitrile447-60-956 % similar 2-Fluoro-4-iodobenzonitrile137553-42-556 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-453 % similar 2-Fluoro-5-iodobenzonitrile351003-36-651 % similar 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-749 % similar 5-Bromo-2-(trifluoromethyl)benzonitrile1208076-28-147 % similar 2-Chloro-5-iodobenzonitrile289039-29-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook