1-(2-fluoro-5-methylphenyl)piperidin-3-amine

• ChemBase ID: 276295
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: N1(c2c(ccc(c2)C)F)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)c1cc(C)ccc1F
• InChI: InChI=1S/C12H17FN2/c1-9-4-5-11(13)12(7-9)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8,14H2,1H3
• InChIKey: KWRYAKLAVSLUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-methylphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2-fluoro-5-methylphenyl)piperidin-3-amine
• Synonyms: 1-(2-fluoro-5-methylphenyl)piperidin-3-amine

Database IDs

• MDL Number: MFCD16074656
• PubChem SID: 164332205
• PubChem CID: 54594112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6074424
• LogD (pH = 7.4): 0.042207435
• Log P: 2.4059937
• Molar Refractivity: 60.9052 cm^3
• Polarizability: 22.887123 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%