[3,5-dichloro-2-(difluoromethoxy)phenyl]methanamine

• ChemBase ID: 237384
• Molecular Formular: C8H7Cl2F2NO
• Molecular Mass: 242.0500864
• Monoisotopic Mass: 240.98727565
• SMILES: c1(c(cc(cc1Cl)Cl)CN)OC(F)F
• Canonical SMILES: NCc1cc(Cl)cc(c1OC(F)F)Cl
• InChI: InChI=1S/C8H7Cl2F2NO/c9-5-1-4(3-13)7(6(10)2-5)14-8(11)12/h1-2,8H,3,13H2
• InChIKey: HMVGTNMWOUERFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-dichloro-2-(difluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [3,5-dichloro-2-(difluoromethoxy)phenyl]methanamine
• Synonyms: [3,5-dichloro-2-(difluoromethoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD12189190
• PubChem SID: 164293294
• PubChem CID: 43515608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26512784
• LogD (pH = 7.4): 1.7554116
• Log P: 3.0761905
• Molar Refractivity: 50.6131 cm^3
• Polarizability: 19.66621 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.844

Product Information

• Purity: 95%