1-[(1-aminobutan-2-yl)oxy]-3-(trifluoromethyl)benzene

• ChemBase ID: 235553
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: C(c1cc(OC(CN)CC)ccc1)(F)(F)F
• Canonical SMILES: CCC(Oc1cccc(c1)C(F)(F)F)CN
• InChI: InChI=1S/C11H14F3NO/c1-2-9(7-15)16-10-5-3-4-8(6-10)11(12,13)14/h3-6,9H,2,7,15H2,1H3
• InChIKey: OQCKVOZOXALOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminobutan-2-yl)oxy]-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-[(1-aminobutan-2-yl)oxy]-3-(trifluoromethyl)benzene
• Synonyms: 1-[(1-aminobutan-2-yl)oxy]-3-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD16081676
• PubChem SID: 164291463
• PubChem CID: 61698137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13146882
• LogD (pH = 7.4): 0.94563466
• Log P: 2.8355367
• Molar Refractivity: 55.3875 cm^3
• Polarizability: 20.971819 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.228

Product Information

• Purity: 95%