1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethan-1-amine

• ChemBase ID: 238683
• Molecular Formular: C14H20FNO2
• Molecular Mass: 253.3125032
• Monoisotopic Mass: 253.14780711
• SMILES: c1(cc(ccc1OCC1OCCCC1)C(N)C)F
• Canonical SMILES: Fc1cc(ccc1OCC1CCCCO1)C(N)C
• InChI: InChI=1S/C14H20FNO2/c1-10(16)11-5-6-14(13(15)8-11)18-9-12-4-2-3-7-17-12/h5-6,8,10,12H,2-4,7,9,16H2,1H3
• InChIKey: GQKUZACIJAQLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethanamine
• Synonyms: 1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD11137265
• PubChem SID: 164294593
• PubChem CID: 43189077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63023114
• LogD (pH = 7.4): 0.25669155
• Log P: 2.3637776
• Molar Refractivity: 68.4855 cm^3
• Polarizability: 26.883371 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%