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

• ChemBase ID: 276602
• Molecular Formular: C12H15F2NO2
• Molecular Mass: 243.2498064
• Monoisotopic Mass: 243.10708517
• SMILES: C1(c2ccc(OC(F)F)cc2)(N)CCOCC1
• Canonical SMILES: FC(Oc1ccc(cc1)C1(N)CCOCC1)F
• InChI: InChI=1S/C12H15F2NO2/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
• InChIKey: IWHCPUHFYXYAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186114
• PubChem SID: 164332512
• PubChem CID: 43146565

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

• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%