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

• ChemBase ID: 118034
• Molecular Formular: C13H14F2N2
• Molecular Mass: 236.2604664
• Monoisotopic Mass: 236.1125049
• SMILES: n1(c(cc(c1C)CN)C)c1cc(c(cc1)F)F
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C13H14F2N2/c1-8-5-10(7-16)9(2)17(8)11-3-4-12(14)13(15)6-11/h3-6H,7,16H2,1-2H3
• InChIKey: XKSPGORRNMHELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653351
• PubChem SID: 162090010
• PubChem CID: 45496719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3626629
• LogD (pH = 7.4): -0.14806801
• Log P: 1.987
• Molar Refractivity: 75.016 cm^3
• Polarizability: 24.506506 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.035

Product Information

• Purity: 95+%