4-(3-chloro-4-fluorophenoxy)-2-methylaniline

• ChemBase ID: 20529
• Molecular Formular: C13H11ClFNO
• Molecular Mass: 251.6839432
• Monoisotopic Mass: 251.05131988
• SMILES: c1(cc(Oc2cc(c(cc2)N)C)ccc1F)Cl
• Canonical SMILES: Nc1ccc(cc1C)Oc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H11ClFNO/c1-8-6-9(3-5-13(8)16)17-10-2-4-12(15)11(14)7-10/h2-7H,16H2,1H3
• InChIKey: GLGZXEBQBYAKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorophenoxy)-2-methylaniline
• IUPAC Traditional name: 4-(3-chloro-4-fluorophenoxy)-2-methylaniline
• Synonyms: 4-(3-Chloro-4-fluorophenoxy)-2-methylphenylamine

Database IDs

• MDL Number: MFCD08687321
• PubChem SID: 160983836
• PubChem CID: 26190314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8958528
• LogD (pH = 7.4): 3.9046617
• Log P: 3.9047751
• Molar Refractivity: 67.0616 cm^3
• Polarizability: 25.129103 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false