2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine

• ChemBase ID: 241806
• Molecular Formular: C7H9F3N2
• Molecular Mass: 178.1549696
• Monoisotopic Mass: 178.07178296
• SMILES: c1(cn(cc1)C)C(C(F)(F)F)N
• Canonical SMILES: Cn1ccc(c1)C(C(F)(F)F)N
• InChI: InChI=1S/C7H9F3N2/c1-12-3-2-5(4-12)6(11)7(8,9)10/h2-4,6H,11H2,1H3
• InChIKey: MSPULTAKLZFDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethanamine
• Synonyms: 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD12964859
• PubChem SID: 164297716
• PubChem CID: 71695547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.330234
• LogD (pH = 7.4): 1.4162234
• Log P: 1.4174378
• Molar Refractivity: 39.3072 cm^3
• Polarizability: 14.378438 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%