[4-(2-fluorophenyl)oxan-4-yl]methanamine

• ChemBase ID: 18978
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: c1(C2(CN)CCOCC2)c(F)cccc1
• Canonical SMILES: NCC1(CCOCC1)c1ccccc1F
• InChI: InChI=1S/C12H16FNO/c13-11-4-2-1-3-10(11)12(9-14)5-7-15-8-6-12/h1-4H,5-9,14H2
• InChIKey: GHWCDYSBZXDILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-fluorophenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(2-fluorophenyl)oxan-4-yl]methanamine
• Synonyms: C-[4-(2-Fluoro-phenyl)-tetrahydro-pyran-4-yl]-methylamine

Database IDs

• CAS Number: 889939-78-0
• MDL Number: MFCD08445766
• PubChem SID: 160982285
• PubChem CID: 17609123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.520636
• LogD (pH = 7.4): -0.4689493
• Log P: 1.4508348
• Molar Refractivity: 57.9218 cm^3
• Polarizability: 22.441647 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false