4-(2-chloro-5-methylphenoxy)-3-fluoroaniline

• ChemBase ID: 20435
• Molecular Formular: C13H11ClFNO
• Molecular Mass: 251.6839432
• Monoisotopic Mass: 251.05131988
• SMILES: c1(Oc2c(cc(N)cc2)F)c(ccc(c1)C)Cl
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C13H11ClFNO/c1-8-2-4-10(14)13(6-8)17-12-5-3-9(16)7-11(12)15/h2-7H,16H2,1H3
• InChIKey: DGOKRJAHTGPMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-5-methylphenoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(2-chloro-5-methylphenoxy)-3-fluoroaniline
• Synonyms: 4-(2-Chloro-5-methylphenoxy)-3-fluorophenylamine

Database IDs

• MDL Number: MFCD08687382
• PubChem SID: 160983742
• PubChem CID: 26190168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.902425
• LogD (pH = 7.4): 3.9047453
• Log P: 3.9047751
• Molar Refractivity: 67.0616 cm^3
• Polarizability: 25.117228 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