N-[1-(4-fluorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 758962
• Molecular Formular: C15H15F4N3
• Molecular Mass: 313.2933128
• Monoisotopic Mass: 313.12021038
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(Nc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H15F4N3/c1-10(11-2-4-12(16)5-3-11)21-14-20-9-7-13(22-14)6-8-15(17,18)19/h2-5,7,9-10H,6,8H2,1H3,(H,20,21,22)
• InChIKey: FGMBPWUCYNNYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(4-fluorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[1-(4-fluorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9383285
• LogD (pH = 7.4): 3.951515
• Log P: 3.951686
• Molar Refractivity: 76.7126 cm^3
• Polarizability: 27.406246 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.41
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5