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

• ChemBase ID: 14846
• Molecular Formular: C11H16FNO
• Molecular Mass: 197.2492432
• Monoisotopic Mass: 197.12159236
• SMILES: c1(c(cccc1)F)CNC(CC)CO
• Canonical SMILES: CCC(NCc1ccccc1F)CO
• InChI: InChI=1S/C11H16FNO/c1-2-10(8-14)13-7-9-5-3-4-6-11(9)12/h3-6,10,13-14H,2,7-8H2,1H3
• InChIKey: WDLIUSVZZOVBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)methyl]amino}butan-1-ol
• IUPAC Traditional name: 2-{[(2-fluorophenyl)methyl]amino}butan-1-ol
• Synonyms: 2-(2-Fluoro-benzylamino)-butan-1-ol

Database IDs

• MDL Number: MFCD04113970
• PubChem SID: 160978153
• PubChem CID: 3156002

CALCULATED PROPERTIES

• Acid pKa: 15.120449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.98074806
• LogD (pH = 7.4): 0.63473463
• Log P: 1.923292
• Molar Refractivity: 54.7575 cm^3
• Polarizability: 21.329151 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false