3-(4-aminophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 53831
• Molecular Formular: C14H14F3N3
• Molecular Mass: 281.2762696
• Monoisotopic Mass: 281.11398212
• SMILES: c1(cnc(c(c1)c1ccc(cc1)N)N(C)C)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)c1cc(cnc1N(C)C)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3/c1-20(2)13-12(9-3-5-11(18)6-4-9)7-10(8-19-13)14(15,16)17/h3-8H,18H2,1-2H3
• InChIKey: DYBURNZKVPPRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-(4-aminophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: [3-(4-Amino-phenyl)-5-trifluoromethyl-pyridin-2-yl]-dimethyl-amine

Database IDs

• MDL Number: MFCD18384837
• PubChem SID: 162058594
• PubChem CID: 56604706

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0223806
• LogD (pH = 7.4): 3.1522844
• Log P: 3.1542227
• Molar Refractivity: 74.4535 cm^3
• Polarizability: 27.286253 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%