1-[4-fluoro-3-(trifluoromethyl)phenyl]guanidine

• ChemBase ID: 117557
• Molecular Formular: C8H7F4N3
• Molecular Mass: 221.1548928
• Monoisotopic Mass: 221.05761012
• SMILES: c1(C(F)(F)F)c(ccc(NC(=N)N)c1)F
• Canonical SMILES: NC(=N)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H7F4N3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12/h1-3H,(H4,13,14,15)
• InChIKey: GSLRNVZNTBHIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]guanidine
• IUPAC Traditional name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]guanidine
• Synonyms: N-[4-fluoro-3-(trifluoromethyl)phenyl]guanidine

Database IDs

• MDL Number: MFCD16653194
• PubChem SID: 162102492
• PubChem CID: 18516930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.443427
• LogD (pH = 7.4): -0.19786891
• Log P: 1.9677893
• Molar Refractivity: 58.3819 cm^3
• Polarizability: 16.29524 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.46576

Product Information

• Purity: 95+%