N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,4,4-trifluorobutanamide

• ChemBase ID: 492350
• Molecular Formular: C12H18F3NO
• Molecular Mass: 249.2726296
• Monoisotopic Mass: 249.13404886
• SMILES: C(F)(F)(F)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCC(F)(F)F
• InChI: InChI=1S/C12H18F3NO/c13-12(14,15)7-6-11(17)16-10-5-4-8-2-1-3-9(8)10/h8-10H,1-7H2,(H,16,17)/t8-,9-,10-/m0/s1
• InChIKey: CTFJQPDKWSJZME-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4,4,4-trifluorobutanamide
• Synonyms: 4,4,4-trifluoro-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.021845
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.51619
• LogD (pH = 7.4): 2.5161893
• Log P: 2.5161903
• Molar Refractivity: 57.606 cm^3
• Polarizability: 21.929342 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.61
• LOG S: -3.25
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3