2-[(2-amino-4-fluorophenyl)(ethyl)amino]ethan-1-ol

• ChemBase ID: 47716
• Molecular Formular: C10H15FN2O
• Molecular Mass: 198.2373032
• Monoisotopic Mass: 198.11684133
• SMILES: c1(c(ccc(c1)F)N(CCO)CC)N
• Canonical SMILES: OCCN(c1ccc(cc1N)F)CC
• InChI: InChI=1S/C10H15FN2O/c1-2-13(5-6-14)10-4-3-8(11)7-9(10)12/h3-4,7,14H,2,5-6,12H2,1H3
• InChIKey: VPJJHUUVPAYMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-4-fluorophenyl)(ethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-amino-4-fluorophenyl)(ethyl)amino]ethanol
• Synonyms: 2-[2-Amino(ethyl)-4-fluoroanilino]-1-ethanol

Database IDs

• MDL Number: MFCD12772397
• PubChem SID: 162052479
• PubChem CID: 53408900

CALCULATED PROPERTIES

• Acid pKa: 15.579177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0599124
• LogD (pH = 7.4): 1.0617481
• Log P: 1.0617716
• Molar Refractivity: 56.4443 cm^3
• Polarizability: 20.273209 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false