4-fluoro-2-(piperidin-1-ylmethyl)aniline

• ChemBase ID: 49181
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: c1(CN2CCCCC2)c(ccc(c1)F)N
• Canonical SMILES: Nc1ccc(cc1CN1CCCCC1)F
• InChI: InChI=1S/C12H17FN2/c13-11-4-5-12(14)10(8-11)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9,14H2
• InChIKey: OQHYISBZTZAVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(piperidin-1-ylmethyl)aniline
• IUPAC Traditional name: 4-fluoro-2-(piperidin-1-ylmethyl)aniline
• Synonyms: 4-Fluoro-2-(1-piperidinylmethyl)aniline

Database IDs

• MDL Number: MFCD12171383
• PubChem SID: 162053944
• PubChem CID: 43443709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6660362
• LogD (pH = 7.4): 1.1038182
• Log P: 2.0787847
• Molar Refractivity: 61.6595 cm^3
• Polarizability: 22.960064 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false