1-[(4-fluorophenyl)methyl]-1-methylguanidine

• ChemBase ID: 307468
• Molecular Formular: C9H12FN3
• Molecular Mass: 181.2100832
• Monoisotopic Mass: 181.10152562
• SMILES: C(=N)(N(Cc1ccc(F)cc1)C)N
• Canonical SMILES: CN(C(=N)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H12FN3/c1-13(9(11)12)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H3,11,12)
• InChIKey: YZBMPKNPHBFJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1-methylguanidine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-1-methylguanidine
• Synonyms: N-(4-fluorobenzyl)-N-methylguanidine

Database IDs

• MDL Number: MFCD08060010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2455188
• LogD (pH = 7.4): -1.2440672
• Log P: 1.1699215
• Molar Refractivity: 60.7571 cm^3
• Polarizability: 18.517792 Å^3
• Polar Surface Area: 53.11 Å^2