3-chloro-4-fluoro-N-{[2-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 29163
• Molecular Formular: C16H17ClFNO
• Molecular Mass: 293.7636832
• Monoisotopic Mass: 293.09827007
• SMILES: c1(cc(NCc2c(OC(C)C)cccc2)ccc1F)Cl
• Canonical SMILES: CC(Oc1ccccc1CNc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C16H17ClFNO/c1-11(2)20-16-6-4-3-5-12(16)10-19-13-7-8-15(18)14(17)9-13/h3-9,11,19H,10H2,1-2H3
• InChIKey: PLJWSHPUUOLJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-{[2-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3-chloro-4-fluoro-N-[(2-isopropoxyphenyl)methyl]aniline
• Synonyms: 3-Chloro-4-fluoro-N-(2-isopropoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687787
• PubChem SID: 160992470
• PubChem CID: 28308426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5286155
• LogD (pH = 7.4): 4.5329003
• Log P: 4.532955
• Molar Refractivity: 81.5162 cm^3
• Polarizability: 30.65131 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false