2-[4-(2,4-difluorophenoxy)phenyl]ethan-1-amine

• ChemBase ID: 246909
• Molecular Formular: C14H13F2NO
• Molecular Mass: 249.2559264
• Monoisotopic Mass: 249.09652048
• SMILES: c1(c(cc(cc1)F)F)Oc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)Oc1ccc(cc1F)F
• InChI: InChI=1S/C14H13F2NO/c15-11-3-6-14(13(16)9-11)18-12-4-1-10(2-5-12)7-8-17/h1-6,9H,7-8,17H2
• InChIKey: OLIXDGMBWMHXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,4-difluorophenoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(2,4-difluorophenoxy)phenyl]ethanamine
• Synonyms: 2-[4-(2,4-difluorophenoxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD19528540
• PubChem SID: 164302819
• PubChem CID: 63816305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16286296
• LogD (pH = 7.4): 0.85868317
• Log P: 3.1733665
• Molar Refractivity: 65.96 cm^3
• Polarizability: 25.111422 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.617

Product Information

• Purity: 95%