1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-amine

• ChemBase ID: 850333
• Molecular Formular: C11H15F3N4
• Molecular Mass: 260.2588096
• Monoisotopic Mass: 260.12488116
• SMILES: c1(N2CC(CC2)N)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: NC1CCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C11H15F3N4/c12-11(13,14)4-1-9-2-5-16-10(17-9)18-6-3-8(15)7-18/h2,5,8H,1,3-4,6-7,15H2
• InChIKey: QYLHNLWWECLOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-amine
• IUPAC Traditional name: 1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-amine
• Synonyms: 1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5574422
• LogD (pH = 7.4): -0.8777373
• Log P: 1.4544196
• Molar Refractivity: 62.216 cm^3
• Polarizability: 22.63841 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -1.22
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3