N-(4-fluorophenyl)oxan-4-amine

• ChemBase ID: 34263
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: N(c1ccc(F)cc1)C1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCOCC1
• InChI: InChI=1S/C11H14FNO/c12-9-1-3-10(4-2-9)13-11-5-7-14-8-6-11/h1-4,11,13H,5-8H2
• InChIKey: SPKGJBMEUWFXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)oxan-4-amine
• IUPAC Traditional name: N-(4-fluorophenyl)oxan-4-amine
• Synonyms: N-(4-Fluorophenyl)-N-tetrahydro-2H-pyran-4-ylamine

Database IDs

• MDL Number: MFCD12027039
• PubChem SID: 160997570
• PubChem CID: 25219450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4436686
• LogD (pH = 7.4): 1.5483981
• Log P: 1.549912
• Molar Refractivity: 54.9437 cm^3
• Polarizability: 20.303892 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false