2-{[(4-fluorophenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 45308
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1(F)ccc(cc1)CNCCO
• Canonical SMILES: OCCNCc1ccc(cc1)F
• InChI: InChI=1S/C9H12FNO/c10-9-3-1-8(2-4-9)7-11-5-6-12/h1-4,11-12H,5-7H2
• InChIKey: KWEPMOQQKUYWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]amino}ethanol
• Synonyms: 2-((4-Fluorobenzyl)amino)ethanol; 2-[(4-Fluorobenzyl)amino]ethanol

Database IDs

• CAS Number: 22116-33-2
• MDL Number: MFCD04560903
• PubChem SID: 162050071
• PubChem CID: 3614545

CALCULATED PROPERTIES

• Acid pKa: 15.601628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0593193
• LogD (pH = 7.4): -0.5963983
• Log P: 0.9841946
• Molar Refractivity: 45.8147 cm^3
• Polarizability: 17.65442 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%