{1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methanamine

• ChemBase ID: 15799
• Molecular Formular: C14H21FN2
• Molecular Mass: 236.3283432
• Monoisotopic Mass: 236.1688769
• SMILES: C(CN1CC(CCC1)CN)c1cccc(c1)F
• Canonical SMILES: NCC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C14H21FN2/c15-14-5-1-3-12(9-14)6-8-17-7-2-4-13(10-16)11-17/h1,3,5,9,13H,2,4,6-8,10-11,16H2
• InChIKey: QJIDWZVKZQJZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methanamine
• IUPAC Traditional name: {1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methanamine
• Synonyms: ({1-[2-(3-Fluorophenyl)ethyl]piperidin-3-yl}-methyl)amine

Database IDs

• MDL Number: MFCD06800765
• PubChem SID: 160979106
• PubChem CID: 23004753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.456104
• LogD (pH = 7.4): -1.269045
• Log P: 2.059341
• Molar Refractivity: 69.6731 cm^3
• Polarizability: 26.957544 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false