6-amino-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid hydrochloride

• ChemBase ID: 273308
• Molecular Formular: C9H13ClF3NO2
• Molecular Mass: 259.6532296
• Monoisotopic Mass: 259.058691
• SMILES: C1(C(F)(F)F)(CC2(C1)CC(C(=O)O)C2)N.Cl
• Canonical SMILES: OC(=O)C1CC2(C1)CC(C2)(N)C(F)(F)F.Cl
• InChI: InChI=1S/C9H12F3NO2.ClH/c10-9(11,12)8(13)3-7(4-8)1-5(2-7)6(14)15;/h5H,1-4,13H2,(H,14,15);1H
• InChIKey: GCYDFBGIHYBEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-amino-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid hydrochloride
• Synonyms: 6-amino-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18483318
• PubChem SID: 164329218
• PubChem CID: 53595370

CALCULATED PROPERTIES

• Acid pKa: 3.862772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.90466326
• LogD (pH = 7.4): -2.22685
• Log P: -0.7582607
• Molar Refractivity: 45.1331 cm^3
• Polarizability: 17.457561 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.972

Product Information

• Purity: 95%