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

• ChemBase ID: 95544
• Molecular Formular: C11H9F3N2
• Molecular Mass: 226.1977696
• Monoisotopic Mass: 226.07178296
• SMILES: n1(c2c(cc(cc2)C(F)(F)F)N)cccc1
• Canonical SMILES: Nc1cc(ccc1n1cccc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2/c12-11(13,14)8-3-4-10(9(15)7-8)16-5-1-2-6-16/h1-7H,15H2
• InChIKey: BTLPAJJJYDQMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(pyrrol-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(1H-Pyrrol-1-yl)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD00119451
• PubChem SID: 162082193
• PubChem CID: 2779962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.654021
• LogD (pH = 7.4): 2.6613064
• Log P: 2.6614
• Molar Refractivity: 66.4845 cm^3
• Polarizability: 20.46512 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%