1-(3-aminopropoxy)-2,3,4,5,6-pentafluorobenzene hydrochloride

• ChemBase ID: 55023
• Molecular Formular: C9H9ClF5NO
• Molecular Mass: 277.618876
• Monoisotopic Mass: 277.02928269
• SMILES: c1(c(c(c(c(c1F)OCCCN)F)F)F)F.Cl
• Canonical SMILES: NCCCOc1c(F)c(F)c(c(c1F)F)F.Cl
• InChI: InChI=1S/C9H8F5NO.ClH/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15;/h1-3,15H2;1H
• InChIKey: IUOSIBWAENQBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-2,3,4,5,6-pentafluorobenzene hydrochloride
• IUPAC Traditional name: 1-(3-aminopropoxy)-2,3,4,5,6-pentafluorobenzene hydrochloride
• Synonyms: [3-(Pentafluorophenoxy)propyl]amine hydrochloride

Database IDs

• MDL Number: MFCD08582877
• PubChem SID: 162059786
• PubChem CID: 17139095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242641
• LogD (pH = 7.4): -0.62588173
• Log P: 1.7920601
• Molar Refractivity: 46.4184 cm^3
• Polarizability: 17.078653 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false