5-(4-fluorophenoxymethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 13932
• Molecular Formular: C9H8FN3OS
• Molecular Mass: 225.2427232
• Monoisotopic Mass: 225.03721111
• SMILES: c1(OCc2sc(nn2)N)ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)OCc1nnc(s1)N
• InChI: InChI=1S/C9H8FN3OS/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
• InChIKey: SVNPWCSNDSNTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenoxymethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-fluorophenoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-(4-fluorophenoxy)methyl-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD01081096
• PubChem SID: 160977239
• PubChem CID: 575080

CALCULATED PROPERTIES

• Acid pKa: 14.093033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3862845
• LogD (pH = 7.4): 1.3862861
• Log P: 1.3862861
• Molar Refractivity: 56.1821 cm^3
• Polarizability: 20.28546 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false