N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 231062
• Molecular Formular: C11H11F3N2S
• Molecular Mass: 260.2786496
• Monoisotopic Mass: 260.05950402
• SMILES: C(c1cc(NC2=NCCCS2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)NC1=NCCCS1)(F)F
• InChI: InChI=1S/C11H11F3N2S/c12-11(13,14)8-3-1-4-9(7-8)16-10-15-5-2-6-17-10/h1,3-4,7H,2,5-6H2,(H,15,16)
• InChIKey: HTFGSFVRDNBLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC Traditional name: N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
• Synonyms: (5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(3-trifluoromethyl-phenyl)-amine

Database IDs

• MDL Number: MFCD03956544
• PubChem SID: 164286972
• PubChem CID: 1090093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5797148
• LogD (pH = 7.4): 3.4459896
• Log P: 3.4837198
• Molar Refractivity: 64.7134 cm^3
• Polarizability: 23.011839 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.485

Product Information

• Purity: 95%