1-[(1-aminopropan-2-yl)oxy]-4-fluorobenzene hydrochloride

• ChemBase ID: 15343
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: O(c1ccc(F)cc1)C(CN)C.Cl
• Canonical SMILES: NCC(Oc1ccc(cc1)F)C.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-7(6-11)12-9-4-2-8(10)3-5-9;/h2-5,7H,6,11H2,1H3;1H
• InChIKey: GYTXTTDZDNYWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminopropan-2-yl)oxy]-4-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-[(1-aminopropan-2-yl)oxy]-4-fluorobenzene hydrochloride
• Synonyms: 2-(4-Fluorophenoxy)-1-propanamine hydrochloride

Database IDs

• CAS Number: 1051368-76-3
• MDL Number: MFCD03002051
• PubChem SID: 160978650
• PubChem CID: 17129364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3902842
• LogD (pH = 7.4): -0.3195362
• Log P: 1.5778677
• Molar Refractivity: 45.1062 cm^3
• Polarizability: 17.713118 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false