4-iodo-3-(trifluoromethyl)aniline

• ChemBase ID: 94586
• Molecular Formular: C7H5F3IN
• Molecular Mass: 287.0209796
• Monoisotopic Mass: 286.94188183
• SMILES: FC(c1c(ccc(c1)N)I)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)I
• InChI: InChI=1S/C7H5F3IN/c8-7(9,10)5-3-4(12)1-2-6(5)11/h1-3H,12H2
• InChIKey: ZPVVSYSGZZPGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-iodo-3-(trifluoromethyl)aniline
• Synonyms: 4-Iodo-3-(trifluoromethyl)aniline; 5-Amino-2-iodobenzotrifluoride 98%; 4-Iodo-3-(trifluoroMethyl)aniline

Database IDs

• CAS Number: 155403-06-8
• MDL Number: MFCD04972659
• PubChem SID: 162081240
• PubChem CID: 23003624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9501345
• LogD (pH = 7.4): 2.9511006
• Log P: 2.9511127
• Molar Refractivity: 50.0946 cm^3
• Polarizability: 18.227865 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%