2-{4-[(2-fluoroethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine

• ChemBase ID: 125326
• Molecular Formular: C12H18FNO2S
• Molecular Mass: 259.3402232
• Monoisotopic Mass: 259.10422804
• SMILES: COc1cc(SCCF)c(cc1CCN)OC
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)SCCF
• InChI: InChI=1S/C12H18FNO2S/c1-15-10-8-12(17-6-4-13)11(16-2)7-9(10)3-5-14/h7-8H,3-6,14H2,1-2H3
• InChIKey: ZBUUUKBTOCTOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-fluoroethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(2-fluoroethyl)sulfanyl]-2,5-dimethoxyphenyl}ethanamine
• Synonyms: 2C-T-21

Database IDs

• CAS Number: 207740-33-8
• PubChem SID: 162219676
• PubChem CID: 44349972
• CHEMBL: 126582
• Chemspider ID: 21106231
• Wikipedia Title: 2C-T-21

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3618323
• LogD (pH = 7.4): -0.5756064
• Log P: 1.6418544
• Molar Refractivity: 69.7751 cm^3
• Polarizability: 26.925943 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true