2-(2,2-difluoroethoxy)-4-fluoroaniline

• ChemBase ID: 244860
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: c1(cc(ccc1N)F)OCC(F)F
• Canonical SMILES: FC(COc1cc(F)ccc1N)F
• InChI: InChI=1S/C8H8F3NO/c9-5-1-2-6(12)7(3-5)13-4-8(10)11/h1-3,8H,4,12H2
• InChIKey: CWNYIISZCFJWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-difluoroethoxy)-4-fluoroaniline
• IUPAC Traditional name: 2-(2,2-difluoroethoxy)-4-fluoroaniline
• Synonyms: 2-(2,2-difluoroethoxy)-4-fluoroaniline

Database IDs

• MDL Number: MFCD12768437
• PubChem SID: 164300770
• PubChem CID: 60921478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5905136
• LogD (pH = 7.4): 1.5956208
• Log P: 1.5956863
• Molar Refractivity: 41.9984 cm^3
• Polarizability: 15.201751 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%