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

• ChemBase ID: 118011
• Molecular Formular: C14H17FN2
• Molecular Mass: 232.2965832
• Monoisotopic Mass: 232.13757677
• SMILES: n1(c(c(cc1C)CN)C)Cc1ccc(F)cc1
• Canonical SMILES: NCc1cc(n(c1C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C14H17FN2/c1-10-7-13(8-16)11(2)17(10)9-12-3-5-14(15)6-4-12/h3-7H,8-9,16H2,1-2H3
• InChIKey: NFLAGPAABMDFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653336
• PubChem SID: 162089480
• PubChem CID: 45496704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.32749772
• LogD (pH = 7.4): 0.5371534
• Log P: 2.668872
• Molar Refractivity: 69.3153 cm^3
• Polarizability: 25.929108 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.981

Product Information

• Purity: 95+%