2-[(diethylamino)methyl]-4-fluoroaniline

• ChemBase ID: 49179
• Molecular Formular: C11H17FN2
• Molecular Mass: 196.2644832
• Monoisotopic Mass: 196.13757677
• SMILES: c1(c(ccc(c1)F)N)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(F)ccc1N)CC
• InChI: InChI=1S/C11H17FN2/c1-3-14(4-2)8-9-7-10(12)5-6-11(9)13/h5-7H,3-4,8,13H2,1-2H3
• InChIKey: UVAASPKLGHIKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diethylamino)methyl]-4-fluoroaniline
• IUPAC Traditional name: 2-[(diethylamino)methyl]-4-fluoroaniline
• Synonyms: 2-[(Diethylamino)methyl]-4-fluoroaniline

Database IDs

• MDL Number: MFCD12171374
• PubChem SID: 162053942
• PubChem CID: 43443695

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.556531
• Log P: 1.9420345
• Molar Refractivity: 59.0147 cm^3
• Polarizability: 21.846687 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1280248

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false