1-[3-(difluoromethoxy)phenyl]guanidine

• ChemBase ID: 117608
• Molecular Formular: C8H9F2N3O
• Molecular Mass: 201.1733664
• Monoisotopic Mass: 201.07136836
• SMILES: C(=N)(Nc1cc(OC(F)F)ccc1)N
• Canonical SMILES: FC(Oc1cccc(c1)NC(=N)N)F
• InChI: InChI=1S/C8H9F2N3O/c9-7(10)14-6-3-1-2-5(4-6)13-8(11)12/h1-4,7H,(H4,11,12,13)
• InChIKey: KKRVBGQKTCJMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(difluoromethoxy)phenyl]guanidine
• IUPAC Traditional name: 1-[3-(difluoromethoxy)phenyl]guanidine
• Synonyms: N-[3-(difluoromethoxy)phenyl]guanidine

Database IDs

• MDL Number: MFCD16653232
• PubChem SID: 162091138
• PubChem CID: 45496605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6962253
• LogD (pH = 7.4): -0.5137265
• Log P: 1.7163258
• Molar Refractivity: 58.6639 cm^3
• Polarizability: 17.27894 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.94992

Product Information

• Purity: 95+%