N-[(2-fluorophenyl)methyl]-2-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 28767
• Molecular Formular: C18H20FNO2
• Molecular Mass: 301.3553032
• Monoisotopic Mass: 301.14780711
• SMILES: N(Cc1c(F)cccc1)c1c(OCC2OCCC2)cccc1
• Canonical SMILES: Fc1ccccc1CNc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C18H20FNO2/c19-16-8-2-1-6-14(16)12-20-17-9-3-4-10-18(17)22-13-15-7-5-11-21-15/h1-4,6,8-10,15,20H,5,7,11-13H2
• InChIKey: LOQDGIAREBUWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-(2-Fluorobenzyl)-2-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10687485
• PubChem SID: 160992074
• PubChem CID: 46736133

CALCULATED PROPERTIES

• Acid pKa: 18.775747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5559006
• LogD (pH = 7.4): 3.5738826
• Log P: 3.5741167
• Molar Refractivity: 85.7987 cm^3
• Polarizability: 32.400658 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false