1-[4-(aminomethyl)-1-methyl-1H-pyrrol-2-yl]-2,2,2-trichloroethan-1-one

• ChemBase ID: 236128
• Molecular Formular: C8H9Cl3N2O
• Molecular Mass: 255.52886
• Monoisotopic Mass: 253.97804596
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)CN)C
• Canonical SMILES: NCc1cc(n(c1)C)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H9Cl3N2O/c1-13-4-5(3-12)2-6(13)7(14)8(9,10)11/h2,4H,3,12H2,1H3
• InChIKey: BZSWVLYUMRZTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)-1-methyl-1H-pyrrol-2-yl]-2,2,2-trichloroethan-1-one
• IUPAC Traditional name: 1-[4-(aminomethyl)-1-methylpyrrol-2-yl]-2,2,2-trichloroethanone
• Synonyms: 1-[4-(aminomethyl)-1-methyl-1H-pyrrol-2-yl]-2,2,2-trichloroethan-1-one

Database IDs

• MDL Number: MFCD22196519
• PubChem SID: 164292038
• PubChem CID: 71755646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2974879
• LogD (pH = 7.4): -0.06088912
• Log P: 1.6326115
• Molar Refractivity: 59.9818 cm^3
• Polarizability: 22.57154 Å^3
• Polar Surface Area: 48.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%