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

• ChemBase ID: 61574
• Molecular Formular: C11H8ClF3N2
• Molecular Mass: 260.6428296
• Monoisotopic Mass: 260.03281061
• SMILES: c1(C(F)(F)F)cc(n2cccc2)c(cc1Cl)N
• Canonical SMILES: Nc1cc(Cl)c(cc1n1cccc1)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2/c12-8-6-9(16)10(17-3-1-2-4-17)5-7(8)11(13,14)15/h1-6H,16H2
• InChIKey: HWKWADYVFZUQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-pyrrol-1-yl)-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 5-chloro-2-(pyrrol-1-yl)-4-(trifluoromethyl)aniline
• Synonyms: 5-chloro-2-(1H-pyrrol-1-yl)-4-(trifluoromethyl)aniline; 5-Chloro-2-(1H-pyrrol-1-yl)-4-(trifluoromethyl)-aniline

Database IDs

• MDL Number: MFCD19686127
• PubChem SID: 162027315
• PubChem CID: 56773837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1764
• LogD (pH = 7.4): 3.179362
• Log P: 3.1794
• Molar Refractivity: 71.2893 cm^3
• Polarizability: 22.432192 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%