4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-(trifluoromethyl)aniline

• ChemBase ID: 256075
• Molecular Formular: C13H13F3N2
• Molecular Mass: 254.2509296
• Monoisotopic Mass: 254.10308309
• SMILES: c1(C(F)(F)F)cc(n2c(ccc2C)C)ccc1N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)n1c(C)ccc1C
• InChI: InChI=1S/C13H13F3N2/c1-8-3-4-9(2)18(8)10-5-6-12(17)11(7-10)13(14,15)16/h3-7H,17H2,1-2H3
• InChIKey: JQCGDDYTRIDQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)-2-(trifluoromethyl)aniline
• Synonyms: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD10686745
• PubChem SID: 164311985
• PubChem CID: 25312894

CALCULATED PROPERTIES

• Polarizability: 23.958567 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6853318
• LogD (pH = 7.4): 2.6903358
• Log P: 2.6904
• Molar Refractivity: 76.7839 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.374

Product Information

• Purity: 95%