5-fluoro-2-(2-methylpiperidin-1-yl)aniline

• ChemBase ID: 47718
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: N1(c2c(cc(cc2)F)N)C(C)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)N)N1CCCCC1C
• InChI: InChI=1S/C12H17FN2/c1-9-4-2-3-7-15(9)12-6-5-10(13)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3
• InChIKey: LVYNPHQIJBOKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(2-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 5-fluoro-2-(2-methylpiperidin-1-yl)aniline
• Synonyms: 5-Fluoro-2-(2-methyl-1-piperidinyl)aniline

Database IDs

• MDL Number: MFCD11135623
• PubChem SID: 162052481
• PubChem CID: 17609659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6149566
• LogD (pH = 7.4): 2.6613815
• Log P: 2.6620069
• Molar Refractivity: 61.9642 cm^3
• Polarizability: 22.58005 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false