5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 11047
• Molecular Formular: C9H8FN3S
• Molecular Mass: 209.2433232
• Monoisotopic Mass: 209.04229649
• SMILES: n1nc(sc1Cc1ccccc1F)N
• Canonical SMILES: Nc1nnc(s1)Cc1ccccc1F
• InChI: InChI=1S/C9H8FN3S/c10-7-4-2-1-3-6(7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
• InChIKey: KMYBNTVFQUSIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine; 5-(2-Fluorobenzyl)[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 39181-53-8
• MDL Number: MFCD01364162
• PubChem SID: 160974354
• PubChem CID: 741058

CALCULATED PROPERTIES

• Acid pKa: 14.832975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7037089
• LogD (pH = 7.4): 1.7037222
• Log P: 1.7037225
• Molar Refractivity: 54.9419 cm^3
• Polarizability: 19.469662 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.754

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%