1-[3-(trifluoromethyl)phenyl]guanidine

• ChemBase ID: 117396
• Molecular Formular: C8H8F3N3
• Molecular Mass: 203.1644296
• Monoisotopic Mass: 203.06703193
• SMILES: C(c1cc(NC(=N)N)ccc1)(F)(F)F
• Canonical SMILES: NC(=N)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N3/c9-8(10,11)5-2-1-3-6(4-5)14-7(12)13/h1-4H,(H4,12,13,14)
• InChIKey: UNZKIANEZWFDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71198-37-3
• MDL Number: MFCD10000733
• PubChem SID: 162102074
• PubChem CID: 5173985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5882906
• LogD (pH = 7.4): -0.45019123
• Log P: 1.8250873
• Molar Refractivity: 58.1655 cm^3
• Polarizability: 16.391998 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.31476

Product Information

• Purity: 95+%