1-(2-aminobutoxy)-2-fluorobenzene hydrochloride

• ChemBase ID: 275314
• Molecular Formular: C10H15ClFNO
• Molecular Mass: 219.6836032
• Monoisotopic Mass: 219.08262001
• SMILES: O(c1c(F)cccc1)CC(N)CC.Cl
• Canonical SMILES: CCC(COc1ccccc1F)N.Cl
• InChI: InChI=1S/C10H14FNO.ClH/c1-2-8(12)7-13-10-6-4-3-5-9(10)11;/h3-6,8H,2,7,12H2,1H3;1H
• InChIKey: YKJIQYZATLIKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminobutoxy)-2-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminobutoxy)-2-fluorobenzene hydrochloride
• Synonyms: 1-(2-aminobutoxy)-2-fluorobenzene hydrochloride

Database IDs

• MDL Number: MFCD18917324
• PubChem SID: 164331224
• PubChem CID: 54593628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89431643
• LogD (pH = 7.4): -0.013842524
• Log P: 2.1003902
• Molar Refractivity: 49.6302 cm^3
• Polarizability: 19.550835 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%