4-(difluoromethoxy)-3-fluoroaniline

• ChemBase ID: 260277
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(c(cc(N)cc1)F)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1F)N)F
• InChI: InChI=1S/C7H6F3NO/c8-5-3-4(11)1-2-6(5)12-7(9)10/h1-3,7H,11H2
• InChIKey: DOGBVIAOAPGSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(difluoromethoxy)-3-fluoroaniline
• Synonyms: 4-(difluoromethoxy)-3-fluoroaniline

Database IDs

• MDL Number: MFCD11621754
• PubChem SID: 164316187
• PubChem CID: 13292911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0520718
• LogD (pH = 7.4): 2.0560577
• Log P: 2.0561087
• Molar Refractivity: 37.4469 cm^3
• Polarizability: 13.4208 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%