N-{[4-(difluoromethoxy)phenyl]methyl}adamantan-1-amine

• ChemBase ID: 236447
• Molecular Formular: C18H23F2NO
• Molecular Mass: 307.3781264
• Monoisotopic Mass: 307.1747708
• SMILES: C12(NCc3ccc(OC(F)F)cc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: FC(Oc1ccc(cc1)CNC12CC3CC(C2)CC(C1)C3)F
• InChI: InChI=1S/C18H23F2NO/c19-17(20)22-16-3-1-12(2-4-16)11-21-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,17,21H,5-11H2
• InChIKey: VIWLPYISTUWEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(difluoromethoxy)phenyl]methyl}adamantan-1-amine
• IUPAC Traditional name: N-{[4-(difluoromethoxy)phenyl]methyl}adamantan-1-amine
• Synonyms: N-[4-(difluoromethoxy)benzyl]adamantan-1-amine

Database IDs

• MDL Number: MFCD06345729
• PubChem SID: 164292357
• PubChem CID: 3711648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1653498
• LogD (pH = 7.4): 1.7344583
• Log P: 4.392088
• Molar Refractivity: 81.3949 cm^3
• Polarizability: 31.83669 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 4.534

Product Information

• Purity: 95%