1-(4-ethoxy-3-fluorophenyl)ethan-1-amine

• ChemBase ID: 34022
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: c1(cc(ccc1OCC)C(N)C)F
• Canonical SMILES: CCOc1ccc(cc1F)C(N)C
• InChI: InChI=1S/C10H14FNO/c1-3-13-10-5-4-8(7(2)12)6-9(10)11/h4-7H,3,12H2,1-2H3
• InChIKey: OFDISMSWWNOGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(4-ethoxy-3-fluorophenyl)ethanamine
• Synonyms: 1-(4-Ethoxy-3-fluorophenyl)ethanamine

Database IDs

• CAS Number: 634150-90-6
• MDL Number: MFCD05215366
• PubChem SID: 160997329
• PubChem CID: 4261556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1366673
• LogD (pH = 7.4): -0.25053695
• Log P: 1.857428
• Molar Refractivity: 50.3784 cm^3
• Polarizability: 19.545683 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