2-(difluoromethoxy)-4-fluoroaniline

• ChemBase ID: 283295
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(OC(F)F)cc(ccc1N)F
• Canonical SMILES: FC(Oc1cc(F)ccc1N)F
• InChI: InChI=1S/C7H6F3NO/c8-4-1-2-5(11)6(3-4)12-7(9)10/h1-3,7H,11H2
• InChIKey: YNDSRZNRALJMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969924
• PubChem SID: 180668826
• PubChem CID: 7017682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0538955
• LogD (pH = 7.4): 2.0560808
• Log P: 2.0561087
• Molar Refractivity: 37.4469 cm^3
• Polarizability: 13.422379 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.984

Product Information

• Purity: 95%