[4-(3-fluorophenyl)oxan-4-yl]methanamine

• ChemBase ID: 31648
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: C1(c2cc(F)ccc2)(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C12H16FNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7,9,14H2
• InChIKey: SZTJIHCPVBNZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-fluorophenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(3-fluorophenyl)oxan-4-yl]methanamine
• Synonyms: C-[4-(3-Fluoro-phenyl)-tetrahydro-pyran-4-yl]-methylamine; [4-(3-fluorophenyl)oxan-4-yl]methanamine; 1-[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methanamine

Database IDs

• CAS Number: 943109-41-9
• MDL Number: MFCD10686572
• PubChem SID: 160994955
• PubChem CID: 17609124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.530668
• LogD (pH = 7.4): -0.5435424
• Log P: 1.4508348
• Molar Refractivity: 57.9218 cm^3
• Polarizability: 22.440346 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%