5-amino-2-(trifluoromethyl)-octahydropentalen-2-ol

• ChemBase ID: 282146
• Molecular Formular: C9H14F3NO
• Molecular Mass: 209.2087696
• Monoisotopic Mass: 209.10274873
• SMILES: C1(C(F)(F)F)(CC2C(C1)CC(C2)N)O
• Canonical SMILES: NC1CC2C(C1)CC(C2)(O)C(F)(F)F
• InChI: InChI=1S/C9H14F3NO/c10-9(11,12)8(14)3-5-1-7(13)2-6(5)4-8/h5-7,14H,1-4,13H2
• InChIKey: OCSMNKFEZMIKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(trifluoromethyl)-octahydropentalen-2-ol
• IUPAC Traditional name: 5-amino-2-(trifluoromethyl)-hexahydro-1H-pentalen-2-ol
• Synonyms: 5-amino-2-(trifluoromethyl)-octahydropentalen-2-ol

Database IDs

• MDL Number: MFCD16990800
• PubChem SID: 180667677
• PubChem CID: 50989719

CALCULATED PROPERTIES

• Acid pKa: 11.299978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.251461
• LogD (pH = 7.4): -1.957962
• Log P: 0.4737208
• Molar Refractivity: 45.2372 cm^3
• Polarizability: 17.406292 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%