[2-(difluoromethoxy)-4-propoxyphenyl]methanamine

• ChemBase ID: 238682
• Molecular Formular: C11H15F2NO2
• Molecular Mass: 231.2391064
• Monoisotopic Mass: 231.10708517
• SMILES: c1(OC(F)F)c(ccc(c1)OCCC)CN
• Canonical SMILES: CCCOc1ccc(c(c1)OC(F)F)CN
• InChI: InChI=1S/C11H15F2NO2/c1-2-5-15-9-4-3-8(7-14)10(6-9)16-11(12)13/h3-4,6,11H,2,5,7,14H2,1H3
• InChIKey: JPAFZOAXNVPGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(difluoromethoxy)-4-propoxyphenyl]methanamine
• IUPAC Traditional name: [2-(difluoromethoxy)-4-propoxyphenyl]methanamine
• Synonyms: [2-(difluoromethoxy)-4-propoxyphenyl]methanamine

Database IDs

• MDL Number: MFCD12177282
• PubChem SID: 164294592
• PubChem CID: 43472144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29369092
• LogD (pH = 7.4): 1.0716288
• Log P: 2.5897603
• Molar Refractivity: 56.7393 cm^3
• Polarizability: 21.891855 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%