4-fluoro-N-(propan-2-yl)aniline

• ChemBase ID: 169260
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: N(c1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(Nc1ccc(cc1)F)C
• InChI: InChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
• InChIKey: RMXBOQCXULAXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 4-fluoro-N-isopropylaniline
• Synonyms: 4-Fluoro-N-(1-methylethyl)benzenamine; N-(4-Fluorophenyl)-N-isopropylamine; N-(4-Fluorophenyl)isopropylamine; N-Isopropyl-4-fluoroaniline; 4-Fluoro-N-isopropylaniline; 4-fluoro-N-(propan-2-yl)aniline

Database IDs

• CAS Number: 70441-63-3
• MDL Number: MFCD00270760
• PubChem SID: 162263392
• PubChem CID: 154403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1983936
• LogD (pH = 7.4): 2.3596096
• Log P: 2.362109
• Molar Refractivity: 45.6356 cm^3
• Polarizability: 16.641232 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - F595890

4-Fluoro-N-isopropylaniline is an intermediate used in the synthesis of Flufenacet, a herbicide.

REFERENCES

• Metcalf, R., et al.: Agrochemica, 11, 105 (1967)
• Sato, K., et al.: Agric. Biol. Chem., 50, 1831 (1967)
• Malleron, J., et al.: J. Med. Chem., 33, 2744 (1967)