[(3-amino-1,1,1-trifluoropropan-2-yl)oxy]cyclopentane

• ChemBase ID: 270427
• Molecular Formular: C8H14F3NO
• Molecular Mass: 197.1980696
• Monoisotopic Mass: 197.10274873
• SMILES: C(C(OC1CCCC1)CN)(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)OC1CCCC1
• InChI: InChI=1S/C8H14F3NO/c9-8(10,11)7(5-12)13-6-3-1-2-4-6/h6-7H,1-5,12H2
• InChIKey: KLIHMQYILBXQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-amino-1,1,1-trifluoropropan-2-yl)oxy]cyclopentane
• IUPAC Traditional name: [(3-amino-1,1,1-trifluoropropan-2-yl)oxy]cyclopentane
• Synonyms: [(3-amino-1,1,1-trifluoropropan-2-yl)oxy]cyclopentane

Database IDs

• MDL Number: MFCD12047225
• PubChem SID: 164326337
• PubChem CID: 43752845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2520165
• LogD (pH = 7.4): -0.08839372
• Log P: 1.6971308
• Molar Refractivity: 42.4958 cm^3
• Polarizability: 16.360483 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%