1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 15817
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: C1CC(CN(C1)Cc1c(cccc1)F)N
• Canonical SMILES: NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C12H17FN2/c13-12-6-2-1-4-10(12)8-15-7-3-5-11(14)9-15/h1-2,4,6,11H,3,5,7-9,14H2
• InChIKey: GWZXDUNOKGHEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]piperidin-3-amine
• Synonyms: 1-(2-Fluorobenzyl)piperidin-3-amine; 1-(2-fluorobenzyl)-3-piperidinamine

Database IDs

• CAS Number: 883530-84-5
• MDL Number: MFCD06800727
• PubChem SID: 160979124
• PubChem CID: 24904424

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.51
• LOG S: -1.0
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.864448
• LogD (pH = 7.4): -0.46666324
• Log P: 1.7259252
• Molar Refractivity: 59.9781 cm^3
• Polarizability: 23.346125 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