1-(2-amino-3,3-dimethylbutoxy)-2-fluorobenzene

• ChemBase ID: 273748
• Molecular Formular: C12H18FNO
• Molecular Mass: 211.2758232
• Monoisotopic Mass: 211.13724242
• SMILES: O(c1c(F)cccc1)CC(C(C)(C)C)N
• Canonical SMILES: NC(C(C)(C)C)COc1ccccc1F
• InChI: InChI=1S/C12H18FNO/c1-12(2,3)11(14)8-15-10-7-5-4-6-9(10)13/h4-7,11H,8,14H2,1-3H3
• InChIKey: RAMFXVIHUDTMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3,3-dimethylbutoxy)-2-fluorobenzene
• IUPAC Traditional name: 1-(2-amino-3,3-dimethylbutoxy)-2-fluorobenzene
• Synonyms: 1-(2-amino-3,3-dimethylbutoxy)-2-fluorobenzene

Database IDs

• MDL Number: MFCD09738172
• PubChem SID: 164329658
• PubChem CID: 16791376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12686472
• LogD (pH = 7.4): 0.93207526
• Log P: 2.8433638
• Molar Refractivity: 58.4999 cm^3
• Polarizability: 23.229158 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.981

Product Information

• Purity: 95%