4-[4-(difluoromethoxy)phenyl]oxan-4-amine hydrochloride

• ChemBase ID: 277731
• Molecular Formular: C12H16ClF2NO2
• Molecular Mass: 279.7107464
• Monoisotopic Mass: 279.08376288
• SMILES: C1(c2ccc(OC(F)F)cc2)(N)CCOCC1.Cl
• Canonical SMILES: FC(Oc1ccc(cc1)C1(N)CCOCC1)F.Cl
• InChI: InChI=1S/C12H15F2NO2.ClH/c13-11(14)17-10-3-1-9(2-4-10)12(15)5-7-16-8-6-12;/h1-4,11H,5-8,15H2;1H
• InChIKey: IDUZIBTZVMTSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(difluoromethoxy)phenyl]oxan-4-amine hydrochloride
• IUPAC Traditional name: 4-[4-(difluoromethoxy)phenyl]oxan-4-amine hydrochloride
• Synonyms: 4-[4-(difluoromethoxy)phenyl]oxan-4-amine hydrochloride

Database IDs

• MDL Number: MFCD19982411
• PubChem SID: 164333641
• PubChem CID: 54594729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2609589
• LogD (pH = 7.4): -0.621083
• Log P: 1.753056
• Molar Refractivity: 59.3686 cm^3
• Polarizability: 23.022306 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%