N-[(2-fluorophenyl)methyl]oxan-4-amine

• ChemBase ID: 270694
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: c1(CNC2CCOCC2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNC1CCOCC1
• InChI: InChI=1S/C12H16FNO/c13-12-4-2-1-3-10(12)9-14-11-5-7-15-8-6-11/h1-4,11,14H,5-9H2
• InChIKey: VJDVDWXYFZNXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]oxan-4-amine
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]oxan-4-amine
• Synonyms: N-[(2-fluorophenyl)methyl]oxan-4-amine

Database IDs

• MDL Number: MFCD12087575
• PubChem SID: 164326604
• PubChem CID: 43608432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4450297
• LogD (pH = 7.4): -0.049367968
• Log P: 1.6354827
• Molar Refractivity: 57.9979 cm^3
• Polarizability: 22.515434 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%