[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanamine

• ChemBase ID: 118024
• Molecular Formular: C13H15FN2
• Molecular Mass: 218.2700032
• Monoisotopic Mass: 218.12192671
• SMILES: n1(c(cc(c1C)CN)C)c1cc(F)ccc1
• Canonical SMILES: NCc1cc(n(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C13H15FN2/c1-9-6-11(8-15)10(2)16(9)13-5-3-4-12(14)7-13/h3-7H,8,15H2,1-2H3
• InChIKey: UCJWJLCPJHJSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653344
• PubChem SID: 162090844
• PubChem CID: 45496712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5021634
• LogD (pH = 7.4): -0.2875705
• Log P: 1.8475
• Molar Refractivity: 74.7996 cm^3
• Polarizability: 24.855692 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.884

Product Information

• Purity: 95+%