1-[4-(trifluoromethoxy)phenyl]guanidine

• ChemBase ID: 117551
• Molecular Formular: C8H8F3N3O
• Molecular Mass: 219.1638296
• Monoisotopic Mass: 219.06194655
• SMILES: C(Oc1ccc(NC(=N)N)cc1)(F)(F)F
• Canonical SMILES: NC(=N)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H8F3N3O/c9-8(10,11)15-6-3-1-5(2-4-6)14-7(12)13/h1-4H,(H4,12,13,14)
• InChIKey: RDOHBENOPULTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)phenyl]guanidine
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)phenyl]guanidine
• Synonyms: N-[4-(trifluoromethoxy)phenyl]guanidine

Database IDs

• MDL Number: MFCD16653191
• PubChem SID: 162102736
• PubChem CID: 19841592

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.03422433
• LogD (pH = 7.4): 0.14706807
• Log P: 2.3783505
• Molar Refractivity: 55.2621 cm^3
• Polarizability: 17.1846 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.74176

Product Information

• Purity: 95+%