N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 253575
• Molecular Formular: C15H15F3N2OS
• Molecular Mass: 328.3526096
• Monoisotopic Mass: 328.08571877
• SMILES: n1c(scc1c1cc(C(F)(F)F)ccc1)NCC1OCCC1
• Canonical SMILES: FC(c1cccc(c1)c1csc(n1)NCC1CCCO1)(F)F
• InChI: InChI=1S/C15H15F3N2OS/c16-15(17,18)11-4-1-3-10(7-11)13-9-22-14(20-13)19-8-12-5-2-6-21-12/h1,3-4,7,9,12H,2,5-6,8H2,(H,19,20)
• InChIKey: LSWOPIZXCNERED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09040595
• PubChem SID: 164309485
• PubChem CID: 16227910

CALCULATED PROPERTIES

• Acid pKa: 14.745881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.117419
• LogD (pH = 7.4): 4.118565
• Log P: 4.11858
• Molar Refractivity: 79.9261 cm^3
• Polarizability: 30.401411 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.492

Product Information

• Purity: 95%