(4-fluorophenyl)(oxolan-2-yl)methanamine hydrochloride

• ChemBase ID: 261568
• Molecular Formular: C11H15ClFNO
• Molecular Mass: 231.6943032
• Monoisotopic Mass: 231.08262001
• SMILES: C(c1ccc(cc1)F)(C1OCCC1)N.Cl
• Canonical SMILES: Fc1ccc(cc1)C(C1CCCO1)N.Cl
• InChI: InChI=1S/C11H14FNO.ClH/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10;/h3-6,10-11H,1-2,7,13H2;1H
• InChIKey: XSDQIOGIBPRABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluorophenyl)(oxolan-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-fluorophenyl)(oxolan-2-yl)methanamine hydrochloride
• Synonyms: (4-fluorophenyl)(oxolan-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12912926
• PubChem SID: 164317478
• PubChem CID: 45791835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1923152
• LogD (pH = 7.4): 0.09985561
• Log P: 1.7200723
• Molar Refractivity: 52.6727 cm^3
• Polarizability: 20.676634 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%