3-amino-8-(trifluoromethyl)bicyclo[3.2.1]octan-8-ol

• ChemBase ID: 282147
• Molecular Formular: C9H14F3NO
• Molecular Mass: 209.2087696
• Monoisotopic Mass: 209.10274873
• SMILES: C1(C(F)(F)F)(C2CC(CC1CC2)N)O
• Canonical SMILES: NC1CC2CCC(C1)C2(O)C(F)(F)F
• InChI: InChI=1S/C9H14F3NO/c10-9(11,12)8(14)5-1-2-6(8)4-7(13)3-5/h5-7,14H,1-4,13H2
• InChIKey: YUAPVAAEJTUVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-8-(trifluoromethyl)bicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: 3-amino-8-(trifluoromethyl)bicyclo[3.2.1]octan-8-ol
• Synonyms: 3-amino-8-(trifluoromethyl)bicyclo[3.2.1]octan-8-ol

Database IDs

• MDL Number: MFCD19442742
• PubChem SID: 180667678
• PubChem CID: 50989720

CALCULATED PROPERTIES

• Acid pKa: 11.05802
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.090115
• LogD (pH = 7.4): -1.6237508
• Log P: 0.5767239
• Molar Refractivity: 45.0832 cm^3
• Polarizability: 17.406298 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.287

Product Information

• Purity: 95%