methyl[(2-phenyl-1,3-thiazol-4-yl)methyl](3,3,3-trifluoropropyl)amine

• ChemBase ID: 600743
• Molecular Formular: C14H15F3N2S
• Molecular Mass: 300.3425096
• Monoisotopic Mass: 300.09080415
• SMILES: n1c(scc1CN(CCC(F)(F)F)C)c1ccccc1
• Canonical SMILES: CN(Cc1csc(n1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C14H15F3N2S/c1-19(8-7-14(15,16)17)9-12-10-20-13(18-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• InChIKey: BEULQQYXSKGZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-phenyl-1,3-thiazol-4-yl)methyl](3,3,3-trifluoropropyl)amine
• IUPAC Traditional name: methyl[(2-phenyl-1,3-thiazol-4-yl)methyl](3,3,3-trifluoropropyl)amine
• Synonyms: 3,3,3-trifluoro-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6409316
• LogD (pH = 7.4): 3.6525476
• Log P: 3.7073216
• Molar Refractivity: 84.2904 cm^3
• Polarizability: 28.292727 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.18
• LOG S: -3.95
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5