3-amino-9-(trifluoromethyl)bicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 282148
• Molecular Formular: C10H16F3NO
• Molecular Mass: 223.2353496
• Monoisotopic Mass: 223.1183988
• SMILES: C1(C(F)(F)F)(C2CC(CC1CCC2)N)O
• Canonical SMILES: NC1CC2CCCC(C1)C2(O)C(F)(F)F
• InChI: InChI=1S/C10H16F3NO/c11-10(12,13)9(15)6-2-1-3-7(9)5-8(14)4-6/h6-8,15H,1-5,14H2
• InChIKey: XKQDOKGQFYNQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-9-(trifluoromethyl)bicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: 3-amino-9-(trifluoromethyl)bicyclo[3.3.1]nonan-9-ol
• Synonyms: 3-amino-9-(trifluoromethyl)bicyclo[3.3.1]nonan-9-ol

Database IDs

• MDL Number: MFCD19442743
• PubChem SID: 180667679
• PubChem CID: 50989721

CALCULATED PROPERTIES

• Acid pKa: 11.058047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6455464
• LogD (pH = 7.4): -1.1791822
• Log P: 1.0213082
• Molar Refractivity: 49.6842 cm^3
• Polarizability: 19.202326 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%