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

• ChemBase ID: 285759
• Molecular Formular: C9H14F3NO2
• Molecular Mass: 225.2081696
• Monoisotopic Mass: 225.09766335
• SMILES: C(C1(CCC2(OCCO2)CC1)N)(F)(F)F
• Canonical SMILES: FC(C1(N)CCC2(CC1)OCCO2)(F)F
• InChI: InChI=1S/C9H14F3NO2/c10-9(11,12)7(13)1-3-8(4-2-7)14-5-6-15-8/h1-6,13H2
• InChIKey: TYRJYMGLJBGINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602626
• PubChem SID: 180671290
• PubChem CID: 73994757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6431344
• LogD (pH = 7.4): 1.1222793
• Log P: 1.1335992
• Molar Refractivity: 47.1637 cm^3
• Polarizability: 18.258682 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%