4-iodo-3-(trifluoromethoxy)benzonitrile

• ChemBase ID: 100928
• Molecular Formular: C8H3F3INO
• Molecular Mass: 313.0151996
• Monoisotopic Mass: 312.92114638
• SMILES: Ic1c(cc(cc1)C#N)OC(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)OC(F)(F)F)I
• InChI: InChI=1S/C8H3F3INO/c9-8(10,11)14-7-3-5(4-13)1-2-6(7)12/h1-3H
• InChIKey: CYHBQLMQRNRNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 4-iodo-3-(trifluoromethoxy)benzonitrile
• Synonyms: 5-Cyano-2-iodo-alpha,alpha,alpha-trifluoroanisole; 5-Cyano-2-iodophenyl trifluoromethyl ether; 4-Iodo-3-(trifluoromethoxy)benzonitrile

Database IDs

• CAS Number: 886762-66-9
• MDL Number: MFCD07368784
• PubChem SID: 162087846
• PubChem CID: 2783147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1893983
• LogD (pH = 7.4): 4.1893983
• Log P: 4.1893983
• Molar Refractivity: 48.2124 cm^3
• Polarizability: 19.738758 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold