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

• ChemBase ID: 47662
• Molecular Formular: C13H15F3N2
• Molecular Mass: 256.2668096
• Monoisotopic Mass: 256.11873315
• SMILES: C(c1cc(c(cc1)N(CC=C)CC=C)N)(F)(F)F
• Canonical SMILES: C=CCN(c1ccc(cc1N)C(F)(F)F)CC=C
• InChI: InChI=1S/C13H15F3N2/c1-3-7-18(8-4-2)12-6-5-10(9-11(12)17)13(14,15)16/h3-6,9H,1-2,7-8,17H2
• InChIKey: LSYKHRALRARPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561450
• PubChem SID: 162052425
• PubChem CID: 56831515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5910141
• LogD (pH = 7.4): 3.5926905
• Log P: 3.592712
• Molar Refractivity: 69.4861 cm^3
• Polarizability: 24.174145 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false