N-(3-fluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 93330
• Molecular Formular: C9H7FN2S
• Molecular Mass: 194.2286832
• Monoisotopic Mass: 194.03139745
• SMILES: n1c(scc1)Nc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)Nc1nccs1
• InChI: InChI=1S/C9H7FN2S/c10-7-2-1-3-8(6-7)12-9-11-4-5-13-9/h1-6H,(H,11,12)
• InChIKey: LREUJAJRFQOGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3-fluorophenyl)-1,3-thiazol-2-amine
• Synonyms: 2-(3-Fluorophenylamino)thiazole

Database IDs

• MDL Number: MFCD04972332
• PubChem SID: 162080015
• PubChem CID: 2779080

CALCULATED PROPERTIES

• Acid pKa: 12.704083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8952837
• LogD (pH = 7.4): 2.8988683
• Log P: 2.8989162
• Molar Refractivity: 49.4423 cm^3
• Polarizability: 18.531973 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100°C

Safety Information

• Storage Warning: Irritant