3-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]-3-oxopropanenitrile

• ChemBase ID: 234602
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: n1(c(c(cc1C)C(=O)CC#N)C)CC(F)(F)F
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)CC(F)(F)F)C
• InChI: InChI=1S/C11H11F3N2O/c1-7-5-9(10(17)3-4-15)8(2)16(7)6-11(12,13)14/h5H,3,6H2,1-2H3
• InChIKey: AFSJCINRPRZHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-3-oxopropanenitrile
• Synonyms: 3-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD06335113
• PubChem SID: 164290512
• PubChem CID: 2115079

CALCULATED PROPERTIES

• Acid pKa: 8.735546
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1385975
• LogD (pH = 7.4): 2.1192625
• Log P: 2.1388497
• Molar Refractivity: 57.1892 cm^3
• Polarizability: 20.03552 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%