1-[(1-aminopropan-2-yl)oxy]-3-fluorobenzene

• ChemBase ID: 283277
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1c(OC(CN)C)cccc1F
• Canonical SMILES: NCC(Oc1cccc(c1)F)C
• InChI: InChI=1S/C9H12FNO/c1-7(6-11)12-9-4-2-3-8(10)5-9/h2-5,7H,6,11H2,1H3
• InChIKey: SUWBMVLBECTPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminopropan-2-yl)oxy]-3-fluorobenzene; 2-(3-fluorophenoxy)propan-1-amine
• IUPAC Traditional name: 1-[(1-aminopropan-2-yl)oxy]-3-fluorobenzene; 2-(3-fluorophenoxy)propan-1-amine
• Synonyms: 1-[(1-aminopropan-2-yl)oxy]-3-fluorobenzene; 2-(3-FLUORO-PHENOXY)-PROPYLAMINE

Database IDs

• MDL Number: MFCD06247713
• PubChem SID: 180668808
• PubChem CID: 54595702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3902841
• LogD (pH = 7.4): -0.31953573
• Log P: 1.5778677
• Molar Refractivity: 45.1062 cm^3
• Polarizability: 17.71329 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.854

Product Information

• Purity: 95%; 98%