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

• ChemBase ID: 118039
• Molecular Formular: C14H14F4N2
• Molecular Mass: 286.2679728
• Monoisotopic Mass: 286.10931134
• SMILES: n1(c(cc(c1C)CN)C)c1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(c(c1)C(F)(F)F)F)C
• InChI: InChI=1S/C14H14F4N2/c1-8-5-10(7-19)9(2)20(8)11-3-4-13(15)12(6-11)14(16,17)18/h3-6H,7,19H2,1-2H3
• InChIKey: RXJCPSNETYLTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653356
• PubChem SID: 162089743
• PubChem CID: 45496724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61937684
• LogD (pH = 7.4): 0.5951654
• Log P: 2.7303
• Molar Refractivity: 80.7733 cm^3
• Polarizability: 25.920689 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.81676

Product Information

• Purity: 95+%