2-[4-(difluoromethoxy)phenyl]ethan-1-amine

• ChemBase ID: 249339
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: C(Oc1ccc(cc1)CCN)(F)F
• Canonical SMILES: NCCc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C9H11F2NO/c10-9(11)13-8-3-1-7(2-4-8)5-6-12/h1-4,9H,5-6,12H2
• InChIKey: QVANIQIFGOVCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06212915
• PubChem SID: 164305249
• PubChem CID: 4962292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.853861
• LogD (pH = 7.4): -0.15982755
• Log P: 2.1567624
• Molar Refractivity: 45.7585 cm^3
• Polarizability: 17.445364 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%