{1-[(4-fluorophenyl)methyl]piperidin-4-yl}methanamine

• ChemBase ID: 34531
• Molecular Formular: C13H19FN2
• Molecular Mass: 222.3017632
• Monoisotopic Mass: 222.15322684
• SMILES: c1(ccc(cc1)CN1CCC(CC1)CN)F
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C13H19FN2/c14-13-3-1-12(2-4-13)10-16-7-5-11(9-15)6-8-16/h1-4,11H,5-10,15H2
• InChIKey: AHUXENJTFOMIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-fluorophenyl)methyl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[(4-fluorophenyl)methyl]piperidin-4-yl}methanamine
• Synonyms: [1-(4-Fluorobenzyl)piperidin-4-yl]methylamine; 1-[1-(4-fluorobenzyl)piperidin-4-yl]methanamine

Database IDs

• CAS Number: 174561-02-5
• MDL Number: MFCD06809642
• PubChem SID: 160997838
• PubChem CID: 5200254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2735176
• LogD (pH = 7.4): -2.137739
• Log P: 1.7291231
• Molar Refractivity: 65.0169 cm^3
• Polarizability: 25.189037 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false