N-(2,5-dimethyl-1H-pyrrol-1-yl)-N-methyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 96470
• Molecular Formular: C13H14F3N3
• Molecular Mass: 269.2655696
• Monoisotopic Mass: 269.11398212
• SMILES: n1(N(c2ccc(cn2)C(F)(F)F)C)c(ccc1C)C
• Canonical SMILES: Cc1ccc(n1N(c1ccc(cn1)C(F)(F)F)C)C
• InChI: InChI=1S/C13H14F3N3/c1-9-4-5-10(2)19(9)18(3)12-7-6-11(8-17-12)13(14,15)16/h4-8H,1-3H3
• InChIKey: JHTVHEGJACFVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethyl-1H-pyrrol-1-yl)-N-methyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N2-(2,5-dimethyl-1H-pyrrol-1-yl)-N2-methyl-5-(trifluoromethyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD00209085
• PubChem SID: 162083119
• PubChem CID: 2781557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1287148
• LogD (pH = 7.4): 3.186098
• Log P: 3.186882
• Molar Refractivity: 80.1431 cm^3
• Polarizability: 24.308964 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true