3-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)phenol

• ChemBase ID: 679202
• Molecular Formular: C15H16F3N3O
• Molecular Mass: 311.3022496
• Monoisotopic Mass: 311.12454681
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H16F3N3O/c1-21(10-11-3-2-4-13(22)9-11)14-19-8-6-12(20-14)5-7-15(16,17)18/h2-4,6,8-9,22H,5,7,10H2,1H3
• InChIKey: RDKRSTUXSOFLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)phenol
• IUPAC Traditional name: 3-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)phenol
• Synonyms: 3-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7141113
• LogD (pH = 7.4): 3.719829
• Log P: 3.7241094
• Molar Refractivity: 78.2931 cm^3
• Polarizability: 28.276804 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -3.57
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5