2-fluoro-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,4-diamine

• ChemBase ID: 47844
• Molecular Formular: C12H15FN2
• Molecular Mass: 206.2593032
• Monoisotopic Mass: 206.12192671
• SMILES: c1(c(ccc(c1)N)N(CC=C)CC=C)F
• Canonical SMILES: C=CCN(c1ccc(cc1F)N)CC=C
• InChI: InChI=1S/C12H15FN2/c1-3-7-15(8-4-2)12-6-5-10(14)9-11(12)13/h3-6,9H,1-2,7-8,14H2
• InChIKey: MTULPPHYZTWPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,4-diamine
• IUPAC Traditional name: 2-fluoro-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,4-diamine
• Synonyms: N-1,N-1-Diallyl-2-fluoro-1,4-benzenediamine

Database IDs

• MDL Number: MFCD13561476
• PubChem SID: 162052607
• PubChem CID: 56831526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7581525
• LogD (pH = 7.4): 2.8561592
• Log P: 2.8575654
• Molar Refractivity: 63.7288 cm^3
• Polarizability: 22.82197 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false