2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide

• ChemBase ID: 241969
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: C(=O)(N(Cc1c(F)cccc1)C)C(N)CC
• Canonical SMILES: CCC(C(=O)N(Cc1ccccc1F)C)N
• InChI: InChI=1S/C12H17FN2O/c1-3-11(14)12(16)15(2)8-9-6-4-5-7-10(9)13/h4-7,11H,3,8,14H2,1-2H3
• InChIKey: XGMLBICNMQKJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
• IUPAC Traditional name: 2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
• Synonyms: 2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide

Database IDs

• MDL Number: MFCD12104829
• PubChem SID: 164297879
• PubChem CID: 43649648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2326282
• LogD (pH = 7.4): 0.3770798
• Log P: 1.4513956
• Molar Refractivity: 61.4659 cm^3
• Polarizability: 23.76719 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.51

Product Information

• Purity: 95%