1-[(1-aminobutan-2-yl)oxy]-2-(trifluoromethyl)benzene hydrochloride

• ChemBase ID: 236448
• Molecular Formular: C11H15ClF3NO
• Molecular Mass: 269.6911096
• Monoisotopic Mass: 269.07942645
• SMILES: C(c1c(OC(CN)CC)cccc1)(F)(F)F.Cl
• Canonical SMILES: CCC(Oc1ccccc1C(F)(F)F)CN.Cl
• InChI: InChI=1S/C11H14F3NO.ClH/c1-2-8(7-15)16-10-6-4-3-5-9(10)11(12,13)14;/h3-6,8H,2,7,15H2,1H3;1H
• InChIKey: OEZBHFZGARACGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminobutan-2-yl)oxy]-2-(trifluoromethyl)benzene hydrochloride
• IUPAC Traditional name: 1-[(1-aminobutan-2-yl)oxy]-2-(trifluoromethyl)benzene hydrochloride
• Synonyms: 1-[(1-aminobutan-2-yl)oxy]-2-(trifluoromethyl)benzene hydrochloride

Database IDs

• MDL Number: MFCD22196591
• PubChem SID: 164292358
• PubChem CID: 71755715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1314676
• LogD (pH = 7.4): 0.9456426
• Log P: 2.8355367
• Molar Refractivity: 55.3875 cm^3
• Polarizability: 20.972528 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.228

Product Information

• Purity: 95%