1-(4-amino-2-fluorophenyl)-N,N-dimethylpiperidin-4-amine

• ChemBase ID: 269951
• Molecular Formular: C13H20FN3
• Molecular Mass: 237.3164032
• Monoisotopic Mass: 237.16412588
• SMILES: N1(c2c(cc(cc2)N)F)CCC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1F)N)C
• InChI: InChI=1S/C13H20FN3/c1-16(2)11-5-7-17(8-6-11)13-4-3-10(15)9-12(13)14/h3-4,9,11H,5-8,15H2,1-2H3
• InChIKey: JJPGWMXCKDKAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-fluorophenyl)-N,N-dimethylpiperidin-4-amine
• IUPAC Traditional name: 1-(4-amino-2-fluorophenyl)-N,N-dimethylpiperidin-4-amine
• Synonyms: 1-(4-amino-2-fluorophenyl)-N,N-dimethylpiperidin-4-amine

Database IDs

• MDL Number: MFCD12439412
• PubChem SID: 164325861
• PubChem CID: 43585750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0972724
• LogD (pH = 7.4): -0.9305341
• Log P: 1.4218718
• Molar Refractivity: 70.8545 cm^3
• Polarizability: 25.947426 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.922

Product Information

• Purity: 95%