5-(trifluoromethyl)-octahydrocyclopenta[c]pyrrol-5-ol

• ChemBase ID: 282145
• Molecular Formular: C8H12F3NO
• Molecular Mass: 195.1821896
• Monoisotopic Mass: 195.08709867
• SMILES: C1(C(F)(F)F)(CC2C(C1)CNC2)O
• Canonical SMILES: FC(C1(O)CC2C(C1)CNC2)(F)F
• InChI: InChI=1S/C8H12F3NO/c9-8(10,11)7(13)1-5-3-12-4-6(5)2-7/h5-6,12-13H,1-4H2
• InChIKey: CJHSDNLOBAIDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-octahydrocyclopenta[c]pyrrol-5-ol
• IUPAC Traditional name: 5-(trifluoromethyl)-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
• Synonyms: 5-(trifluoromethyl)-octahydrocyclopenta[c]pyrrol-5-ol

Database IDs

• MDL Number: MFCD16990799
• PubChem SID: 180667676
• PubChem CID: 50990621

CALCULATED PROPERTIES

• Acid pKa: 11.519176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8245873
• LogD (pH = 7.4): -2.715758
• Log P: -0.1871185
• Molar Refractivity: 40.9856 cm^3
• Polarizability: 15.618265 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.145

Product Information

• Purity: 95%