4-(4-chloro-3-methylphenoxy)-3-fluoroaniline

• ChemBase ID: 20462
• Molecular Formular: C13H11ClFNO
• Molecular Mass: 251.6839432
• Monoisotopic Mass: 251.05131988
• SMILES: c1(c(cc(N)cc1)F)Oc1cc(c(cc1)Cl)C
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C13H11ClFNO/c1-8-6-10(3-4-11(8)14)17-13-5-2-9(16)7-12(13)15/h2-7H,16H2,1H3
• InChIKey: TYPPOKPBQSDVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-methylphenoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(4-chloro-3-methylphenoxy)-3-fluoroaniline
• Synonyms: 4-(4-Chloro-3-methylphenoxy)-3-fluorophenylamine

Database IDs

• MDL Number: MFCD08687383
• PubChem SID: 160983769
• PubChem CID: 26190204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9022818
• LogD (pH = 7.4): 3.9047437
• Log P: 3.9047751
• Molar Refractivity: 67.0616 cm^3
• Polarizability: 25.09335 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