1-N-benzyl-1-N-ethyl-4-fluorobenzene-1,2-diamine

• ChemBase ID: 47734
• Molecular Formular: C15H17FN2
• Molecular Mass: 244.3072832
• Monoisotopic Mass: 244.13757677
• SMILES: c1(N(Cc2ccccc2)CC)c(cc(cc1)F)N
• Canonical SMILES: CCN(c1ccc(cc1N)F)Cc1ccccc1
• InChI: InChI=1S/C15H17FN2/c1-2-18(11-12-6-4-3-5-7-12)15-9-8-13(16)10-14(15)17/h3-10H,2,11,17H2,1H3
• InChIKey: URTOFAPMGVOGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-1-N-ethyl-4-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzyl-1-N-ethyl-4-fluorobenzene-1,2-diamine
• Synonyms: N~1~-Benzyl-N~1~-ethyl-4-fluoro-1,2-benzenediamine

Database IDs

• MDL Number: MFCD11195373
• PubChem SID: 162052497
• PubChem CID: 28983509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4719217
• LogD (pH = 7.4): 3.4762907
• Log P: 3.4763467
• Molar Refractivity: 74.7646 cm^3
• Polarizability: 27.375015 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false