[1-(3-fluoro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanamine

• ChemBase ID: 118038
• Molecular Formular: C14H17FN2
• Molecular Mass: 232.2965832
• Monoisotopic Mass: 232.13757677
• SMILES: n1(c(cc(c1C)CN)C)c1cc(c(cc1)C)F
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C14H17FN2/c1-9-4-5-13(7-14(9)15)17-10(2)6-12(8-16)11(17)3/h4-7H,8,16H2,1-3H3
• InChIKey: NTEQAOGVUWNMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653355
• PubChem SID: 162090153
• PubChem CID: 45496723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0349634
• LogD (pH = 7.4): 0.17962973
• Log P: 2.3147
• Molar Refractivity: 79.8408 cm^3
• Polarizability: 26.62096 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.18

Product Information

• Purity: 95+%