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

• ChemBase ID: 284625
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: C1(c2cc(F)ccc2)(N)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(N)CCOCC1
• InChI: InChI=1S/C11H14FNO/c12-10-3-1-2-9(8-10)11(13)4-6-14-7-5-11/h1-3,8H,4-7,13H2
• InChIKey: OJNPVEMLVYDCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186129
• PubChem SID: 180670156
• PubChem CID: 43146579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8809044
• LogD (pH = 7.4): -1.1437218
• Log P: 1.126671
• Molar Refractivity: 53.1129 cm^3
• Polarizability: 20.676483 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%