N-benzyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine

• ChemBase ID: 285758
• Molecular Formular: C16H20F3NO2
• Molecular Mass: 315.3307096
• Monoisotopic Mass: 315.14461355
• SMILES: C(C1(NCc2ccccc2)CCC2(OCCO2)CC1)(F)(F)F
• Canonical SMILES: FC(C1(NCc2ccccc2)CCC2(CC1)OCCO2)(F)F
• InChI: InChI=1S/C16H20F3NO2/c17-16(18,19)14(20-12-13-4-2-1-3-5-13)6-8-15(9-7-14)21-10-11-22-15/h1-5,20H,6-12H2
• InChIKey: JJOGLVDUPMMZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine
• IUPAC Traditional name: N-benzyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine
• Synonyms: N-benzyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine

Database IDs

• MDL Number: MFCD21602625
• PubChem SID: 180671289
• PubChem CID: 72112807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0821168
• LogD (pH = 7.4): 3.2872946
• Log P: 3.2906528
• Molar Refractivity: 76.5509 cm^3
• Polarizability: 29.436718 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.773

Product Information

• Purity: 95%