[4-(4-fluorophenyl)oxan-4-yl]methanamine

• ChemBase ID: 18811
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: C1(c2ccc(cc2)F)(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C12H16FNO/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-4H,5-9,14H2
• InChIKey: RJNKDRCJNIVDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-fluorophenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(4-fluorophenyl)oxan-4-yl]methanamine
• Synonyms: {[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amine; [4-(4-fluorophenyl)oxan-4-yl]methanamine; C-[4-(4-Fluoro-phenyl)-tetrahydro-pyran-4-yl]-methylamine

Database IDs

• CAS Number: 889939-79-1
• MDL Number: MFCD08144102
• PubChem SID: 160982118
• PubChem CID: 6484227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5351908
• LogD (pH = 7.4): -0.58131754
• Log P: 1.4508348
• Molar Refractivity: 57.9218 cm^3
• Polarizability: 22.439943 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.56
• Hydrophobicity(logP): 1.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%