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

• ChemBase ID: 493117
• Molecular Formular: C14H17FN2S
• Molecular Mass: 264.3615832
• Monoisotopic Mass: 264.10964777
• SMILES: n1c(csc1C)CNC(Cc1cc(F)ccc1)C
• Canonical SMILES: CC(Cc1cccc(c1)F)NCc1csc(n1)C
• InChI: InChI=1S/C14H17FN2S/c1-10(6-12-4-3-5-13(15)7-12)16-8-14-9-18-11(2)17-14/h3-5,7,9-10,16H,6,8H2,1-2H3
• InChIKey: XREIZRAAMOTGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27558562
• LogD (pH = 7.4): 1.9871479
• Log P: 2.9673352
• Molar Refractivity: 72.4357 cm^3
• Polarizability: 27.924534 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -2.6
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5