N-[2-(3-fluorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 265371
• Molecular Formular: C11H13FN2S
• Molecular Mass: 224.2977232
• Monoisotopic Mass: 224.07834765
• SMILES: C1(=NCCS1)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC1=NCCS1
• InChI: InChI=1S/C11H13FN2S/c12-10-3-1-2-9(8-10)4-5-13-11-14-6-7-15-11/h1-3,8H,4-7H2,(H,13,14)
• InChIKey: GNUFHOHWHVVFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12139944
• PubChem SID: 164321281
• PubChem CID: 43566534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25287813
• LogD (pH = 7.4): 1.0278095
• Log P: 2.6393719
• Molar Refractivity: 62.0539 cm^3
• Polarizability: 23.338213 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.293

Product Information

• Purity: 95%