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

• ChemBase ID: 257760
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: n1c(scc1Cc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)Cc1csc(n1)N
• InChI: InChI=1S/C10H9FN2S/c11-8-3-1-7(2-4-8)5-9-6-14-10(12)13-9/h1-4,6H,5H2,(H2,12,13)
• InChIKey: KETYJLJOLMTSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-(4-fluorobenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11505535
• PubChem SID: 164313670
• PubChem CID: 39870256

CALCULATED PROPERTIES

• Acid pKa: 16.899227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.526547
• LogD (pH = 7.4): 2.594826
• Log P: 2.5957747
• Molar Refractivity: 54.9699 cm^3
• Polarizability: 20.278929 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%