3-fluoro-4-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 20425
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: c1(cc(N)ccc1OCC1OCCC1)F
• Canonical SMILES: Nc1ccc(c(c1)F)OCC1CCCO1
• InChI: InChI=1S/C11H14FNO2/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2
• InChIKey: DXZDCWKEIBENSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(oxolan-2-ylmethoxy)aniline
• Synonyms: 3-Fluoro-4-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD08687927
• PubChem SID: 160983732
• PubChem CID: 43123606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5321873
• LogD (pH = 7.4): 1.5477376
• Log P: 1.5479395
• Molar Refractivity: 55.6927 cm^3
• Polarizability: 21.014362 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false