2-propoxy-5-(trifluoromethyl)cyclohexan-1-amine

• ChemBase ID: 280146
• Molecular Formular: C10H18F3NO
• Molecular Mass: 225.2512296
• Monoisotopic Mass: 225.13404886
• SMILES: C(C1CC(C(CC1)OCCC)N)(F)(F)F
• Canonical SMILES: CCCOC1CCC(CC1N)C(F)(F)F
• InChI: InChI=1S/C10H18F3NO/c1-2-5-15-9-4-3-7(6-8(9)14)10(11,12)13/h7-9H,2-6,14H2,1H3
• InChIKey: DPMIUWYTUBBRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxy-5-(trifluoromethyl)cyclohexan-1-amine
• IUPAC Traditional name: 2-propoxy-5-(trifluoromethyl)cyclohexan-1-amine
• Synonyms: 2-propoxy-5-(trifluoromethyl)cyclohexanamine

Database IDs

• MDL Number: MFCD09040761
• PubChem SID: 180665677
• PubChem CID: 16228799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8222287
• LogD (pH = 7.4): -0.08952259
• Log P: 2.1856782
• Molar Refractivity: 51.7248 cm^3
• Polarizability: 19.956318 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%