[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanamine

• ChemBase ID: 801672
• Molecular Formular: C9H8FN3S
• Molecular Mass: 209.2433232
• Monoisotopic Mass: 209.04229649
• SMILES: NCc1sc(nn1)c1ccc(cc1)F
• Canonical SMILES: NCc1nnc(s1)c1ccc(cc1)F
• InChI: InChI=1S/C9H8FN3S/c10-7-3-1-6(2-4-7)9-13-12-8(5-11)14-9/h1-4H,5,11H2
• InChIKey: KAFGTIBHXHBTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanamine
• IUPAC Traditional name: [5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanamine
• Synonyms: [5-(4-FLUOROPHENYL)-1,3,4-THIADIAZOL-2-YL]METHYLAMINE

CALCULATED PROPERTIES

• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81991714
• LogD (pH = 7.4): 0.7800929
• Log P: 1.114699
• Molar Refractivity: 64.5076 cm^3
• Polarizability: 20.569517 Å^3

PROPERTIES

Product Information

• Purity: 98%