1-(3-fluorophenyl)guanidine

• ChemBase ID: 117406
• Molecular Formular: C7H8FN3
• Molecular Mass: 153.1569232
• Monoisotopic Mass: 153.07022549
• SMILES: C(=N)(Nc1cc(F)ccc1)N
• Canonical SMILES: NC(=N)Nc1cccc(c1)F
• InChI: InChI=1S/C7H8FN3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4H,(H4,9,10,11)
• InChIKey: LABHBMYCBQAGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)guanidine
• IUPAC Traditional name: 1-(3-fluorophenyl)guanidine
• Synonyms: N-(3-fluorophenyl)guanidine

Database IDs

• CAS Number: 65783-19-9
• MDL Number: MFCD10000726
• PubChem SID: 162102452
• PubChem CID: 11637115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3232341
• LogD (pH = 7.4): -1.1737912
• Log P: 1.0899408
• Molar Refractivity: 52.4082 cm^3
• Polarizability: 14.85923 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.533

Product Information

• Purity: 95+%