{2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl}methanamine

• ChemBase ID: 118030
• Molecular Formular: C14H15F3N2O
• Molecular Mass: 284.2769096
• Monoisotopic Mass: 284.11364777
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C14H15F3N2O/c1-9-7-11(8-18)10(2)19(9)12-3-5-13(6-4-12)20-14(15,16)17/h3-7H,8,18H2,1-2H3
• InChIKey: ZILBOLIOSMKZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl}methanamine
• IUPAC Traditional name: {2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl}methanamine
• Synonyms: ({2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl}methyl)amine

Database IDs

• MDL Number: MFCD16653347
• PubChem SID: 162089442
• PubChem CID: 45496715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.040820707
• LogD (pH = 7.4): 1.2553538
• Log P: 3.3905
• Molar Refractivity: 77.6535 cm^3
• Polarizability: 26.891035 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.09276

Product Information

• Purity: 95+%