N-[(1S,2R)-2-aminocyclobutyl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

• ChemBase ID: 672463
• Molecular Formular: C13H14F4N2O2
• Molecular Mass: 306.2560728
• Monoisotopic Mass: 306.09914058
• SMILES: C(Oc1c(C(=O)N[C@@H]2[C@@H](CC2)N)cccc1)(C(F)F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C13H14F4N2O2/c14-12(15)13(16,17)21-10-4-2-1-3-7(10)11(20)19-9-6-5-8(9)18/h1-4,8-9,12H,5-6,18H2,(H,19,20)/t8-,9+/m1/s1
• InChIKey: NKLZWQLVYHURMF-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.11529017
• Log P: 1.9327132
• Molar Refractivity: 66.453 cm^3
• Polarizability: 24.936226 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.045306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0222867

供应商提供(Chembridge)

• Log P: 1.35
• LOG S: -2.59
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2