1-(2-aminopropoxy)-2-(trifluoromethyl)benzene

• ChemBase ID: 262691
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(c1c(OCC(N)C)cccc1)(F)(F)F
• Canonical SMILES: CC(COc1ccccc1C(F)(F)F)N
• InChI: InChI=1S/C10H12F3NO/c1-7(14)6-15-9-5-3-2-4-8(9)10(11,12)13/h2-5,7H,6,14H2,1H3
• InChIKey: XRNYDNYFMQCOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopropoxy)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-aminopropoxy)-2-(trifluoromethyl)benzene
• Synonyms: 1-(2-aminopropoxy)-2-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD06248883
• PubChem SID: 164318601
• PubChem CID: 16787825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.67737025
• LogD (pH = 7.4): 0.24141236
• Log P: 2.3130143
• Molar Refractivity: 50.8635 cm^3
• Polarizability: 19.162796 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%