1-(3-aminopropoxy)-4-fluorobenzene

• ChemBase ID: 15779
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1c(ccc(c1)OCCCN)F
• Canonical SMILES: NCCCOc1ccc(cc1)F
• InChI: InChI=1S/C9H12FNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2
• InChIKey: ZIBPUVKKZJRDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-4-fluorobenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-4-fluorobenzene
• Synonyms: [3-(4-Fluorophenoxy)propyl]amine; 1-(3-aminopropoxy)-4-fluorobenzene

Database IDs

• CAS Number: 116753-54-9
• MDL Number: MFCD06213776
• PubChem SID: 160979086
• PubChem CID: 14025825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7950718
• LogD (pH = 7.4): -1.1966903
• Log P: 1.2212524
• Molar Refractivity: 45.5528 cm^3
• Polarizability: 17.713333 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.945

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%