1-[4-(2-fluoroethyl)-2,5-dimethoxyphenyl]propan-2-amine

• ChemBase ID: 125224
• Molecular Formular: C13H20FNO2
• Molecular Mass: 241.3018032
• Monoisotopic Mass: 241.14780711
• SMILES: COc1cc(CC(C)N)c(cc1CCF)OC
• Canonical SMILES: FCCc1cc(OC)c(cc1OC)CC(N)C
• InChI: InChI=1S/C13H20FNO2/c1-9(15)6-11-8-12(16-2)10(4-5-14)7-13(11)17-3/h7-9H,4-6,15H2,1-3H3
• InChIKey: QLENKWFQUHHBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluoroethyl)-2,5-dimethoxyphenyl]propan-2-amine
• IUPAC Traditional name: 1-[4-(2-fluoroethyl)-2,5-dimethoxyphenyl]propan-2-amine
• Synonyms: 1-[4-(2-fluoroethyl)-2,5-dimethoxyphenyl]propan-2-amine; 2,5-Dimethoxy-4-(2-fluoroethyl)amphetamine

Database IDs

• CAS Number: 121649-01-2
• PubChem SID: 162219574
• PubChem CID: 14201982
• CHEMBL: 123685
• Chemspider ID: 21106293
• Wikipedia Title: 2,5-Dimethoxy-4-(2-fluoroethyl)amphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1146548
• LogD (pH = 7.4): -0.50955176
• Log P: 1.9013112
• Molar Refractivity: 66.5104 cm^3
• Polarizability: 25.630775 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true