2-[3-chloro-4-(difluoromethoxy)-5-ethoxyphenyl]ethan-1-amine

• ChemBase ID: 281675
• Molecular Formular: C11H14ClF2NO2
• Molecular Mass: 265.6841664
• Monoisotopic Mass: 265.06811281
• SMILES: c1(c(cc(cc1OCC)CCN)Cl)OC(F)F
• Canonical SMILES: NCCc1cc(OCC)c(c(c1)Cl)OC(F)F
• InChI: InChI=1S/C11H14ClF2NO2/c1-2-16-9-6-7(3-4-15)5-8(12)10(9)17-11(13)14/h5-6,11H,2-4,15H2,1H3
• InChIKey: RWIBBFZKHKHARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-4-(difluoromethoxy)-5-ethoxyphenyl]ethan-1-amine
• IUPAC Traditional name: 2-[3-chloro-4-(difluoromethoxy)-5-ethoxyphenyl]ethanamine
• Synonyms: 2-[3-chloro-4-(difluoromethoxy)-5-ethoxyphenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD14705889
• PubChem SID: 180667206
• PubChem CID: 47003433

CALCULATED PROPERTIES

• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04828954
• LogD (pH = 7.4): 0.67996377
• Log P: 2.9599438
• Molar Refractivity: 61.7751 cm^3
• Polarizability: 23.802946 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.62

Product Information

• Purity: 95%