2-(difluoromethoxy)-5-fluoroaniline

• ChemBase ID: 238212
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(c(cc(cc1)F)N)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1N)F)F
• InChI: InChI=1S/C7H6F3NO/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2
• InChIKey: MPRABBUMUAAUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-fluoroaniline
• IUPAC Traditional name: 2-(difluoromethoxy)-5-fluoroaniline
• Synonyms: 2-(difluoromethoxy)-5-fluoroaniline

Database IDs

• MDL Number: MFCD14698442
• PubChem SID: 164294122
• PubChem CID: 46311584

CALCULATED PROPERTIES

• Acid pKa: 19.978392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0555964
• LogD (pH = 7.4): 2.0561023
• Log P: 2.0561087
• Molar Refractivity: 37.4469 cm^3
• Polarizability: 13.422334 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%