1-N-benzyl-2-fluoro-1-N-methylbenzene-1,4-diamine

• ChemBase ID: 47855
• Molecular Formular: C14H15FN2
• Molecular Mass: 230.2807032
• Monoisotopic Mass: 230.12192671
• SMILES: c1(N(Cc2ccccc2)C)c(cc(cc1)N)F
• Canonical SMILES: Nc1ccc(c(c1)F)N(Cc1ccccc1)C
• InChI: InChI=1S/C14H15FN2/c1-17(10-11-5-3-2-4-6-11)14-8-7-12(16)9-13(14)15/h2-9H,10,16H2,1H3
• InChIKey: URTLMFDNLRPWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-2-fluoro-1-N-methylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-benzyl-2-fluoro-1-N-methylbenzene-1,4-diamine
• Synonyms: N-1-Benzyl-2-fluoro-N-1-methyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD11193230
• PubChem SID: 162052618
• PubChem CID: 28972597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0246985
• LogD (pH = 7.4): 3.1182046
• Log P: 3.1195388
• Molar Refractivity: 70.016 cm^3
• Polarizability: 25.531635 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false