N-methyl-N-(1H-pyrrol-1-yl)-4-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 96467
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: n1(N(c2cc(ccn2)C(F)(F)F)C)cccc1
• Canonical SMILES: CN(n1cccc1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c1-16(17-6-2-3-7-17)10-8-9(4-5-15-10)11(12,13)14/h2-8H,1H3
• InChIKey: CSAQLSAFKLQSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1H-pyrrol-1-yl)-4-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-(pyrrol-1-yl)-4-(trifluoromethyl)pyridin-2-amine
• Synonyms: N2-methyl-N2-(1H-pyrrol-1-yl)-4-(trifluoromethyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD00209083
• PubChem SID: 162083116
• PubChem CID: 2781551

CALCULATED PROPERTIES

• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6215887
• LogD (pH = 7.4): 2.7851925
• Log P: 2.7877595
• Molar Refractivity: 69.8437 cm^3
• Polarizability: 20.827738 Å^3