1-(4-aminobutoxy)-4-fluorobenzene

• ChemBase ID: 255390
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: c1(F)ccc(cc1)OCCCCN
• Canonical SMILES: NCCCCOc1ccc(cc1)F
• InChI: InChI=1S/C10H14FNO/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h3-6H,1-2,7-8,12H2
• InChIKey: QSHUIHTYAZHNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutoxy)-4-fluorobenzene
• IUPAC Traditional name: 1-(4-aminobutoxy)-4-fluorobenzene
• Synonyms: 4-(4-fluorophenoxy)butan-1-amine

Database IDs

• MDL Number: MFCD07687074
• PubChem SID: 164311300
• PubChem CID: 7131478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2853202
• LogD (pH = 7.4): -0.86400294
• Log P: 1.738615
• Molar Refractivity: 50.1974 cm^3
• Polarizability: 19.550394 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.044

Product Information

• Purity: 95%