[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methanamine

• ChemBase ID: 810843
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: C(N)c1nc(sc1)c1cc(ccc1)F
• Canonical SMILES: NCc1csc(n1)c1cccc(c1)F
• InChI: InChI=1S/C10H9FN2S/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10/h1-4,6H,5,12H2
• InChIKey: BAFDWACDUQQWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-fluorophenyl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(3-fluorophenyl)-1,3-thiazol-4-yl]methanamine
• Synonyms: 2-(3-FLUOROPHENYL)-4-THIAZOLEMETHANAMINE

Database IDs

• CAS Number: 885280-31-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.564533
• LogD (pH = 7.4): 1.0986779
• Log P: 2.006751
• Molar Refractivity: 64.5356 cm^3
• Polarizability: 21.40153 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%