6-amino-2-(trifluoromethyl)spiro[3.3]heptan-2-ol

• ChemBase ID: 282142
• Molecular Formular: C8H12F3NO
• Molecular Mass: 195.1821896
• Monoisotopic Mass: 195.08709867
• SMILES: C1(C(F)(F)F)(CC2(C1)CC(C2)N)O
• Canonical SMILES: NC1CC2(C1)CC(C2)(O)C(F)(F)F
• InChI: InChI=1S/C8H12F3NO/c9-8(10,11)7(13)3-6(4-7)1-5(12)2-6/h5,13H,1-4,12H2
• InChIKey: FRSUAPFITHYPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(trifluoromethyl)spiro[3.3]heptan-2-ol
• IUPAC Traditional name: 6-amino-2-(trifluoromethyl)spiro[3.3]heptan-2-ol
• Synonyms: 6-amino-2-(trifluoromethyl)spiro[3.3]heptan-2-ol

Database IDs

• MDL Number: MFCD16990795
• PubChem SID: 180667673
• PubChem CID: 50989718

CALCULATED PROPERTIES

• Acid pKa: 11.293137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.679436
• LogD (pH = 7.4): -2.2648957
• Log P: 0.087836295
• Molar Refractivity: 40.5627 cm^3
• Polarizability: 15.618265 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.272

Product Information

• Purity: 95%