N-(3-fluorophenyl)oxan-4-amine

• ChemBase ID: 277578
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: N(c1cc(F)ccc1)C1CCOCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCOCC1
• InChI: InChI=1S/C11H14FNO/c12-9-2-1-3-11(8-9)13-10-4-6-14-7-5-10/h1-3,8,10,13H,4-7H2
• InChIKey: FRHVUMCYJFROSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)oxan-4-amine
• IUPAC Traditional name: N-(3-fluorophenyl)oxan-4-amine
• Synonyms: N-(3-fluorophenyl)oxan-4-amine

Database IDs

• MDL Number: MFCD12087561
• PubChem SID: 164333488
• PubChem CID: 43608420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5341797
• LogD (pH = 7.4): 1.5497103
• Log P: 1.549912
• Molar Refractivity: 54.9437 cm^3
• Polarizability: 20.304049 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.718

Product Information

• Purity: 95%