N-butyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 232368
• Molecular Formular: C13H15FN2S
• Molecular Mass: 250.3350032
• Monoisotopic Mass: 250.09399771
• SMILES: n1c(scc1c1ccc(cc1)F)NCCCC
• Canonical SMILES: CCCCNc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C13H15FN2S/c1-2-3-8-15-13-16-12(9-17-13)10-4-6-11(14)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,15,16)
• InChIKey: VFSCDYHJJLPKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-butyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine
• Synonyms: Butyl-[4-(4-fluoro-phenyl)-thiazol-2-yl]-amine

Database IDs

• MDL Number: MFCD04611999
• PubChem SID: 164288278
• PubChem CID: 2459087

CALCULATED PROPERTIES

• Acid pKa: 16.009703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.28753
• LogD (pH = 7.4): 4.288728
• Log P: 4.2887435
• Molar Refractivity: 69.7877 cm^3
• Polarizability: 27.19004 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.87

Product Information

• Purity: 95%