2,5-difluorobenzene-1,4-diamine

• ChemBase ID: 98232
• Molecular Formular: C6H6F2N2
• Molecular Mass: 144.1220464
• Monoisotopic Mass: 144.04990464
• SMILES: Nc1c(cc(c(c1)F)N)F
• Canonical SMILES: Nc1cc(F)c(cc1F)N
• InChI: InChI=1S/C6H6F2N2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H,9-10H2
• InChIKey: ZKTNFNZZMROBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzene-1,4-diamine
• IUPAC Traditional name: 2,5-difluorobenzene-1,4-diamine
• Synonyms: 2,5-Difluorophenylene-1,4-diamine; 1,4-Diamino-2,5-difluorobenzene

Database IDs

• MDL Number: MFCD03094275
• PubChem SID: 162084684
• PubChem CID: 2773952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59838176
• LogD (pH = 7.4): 0.60076725
• Log P: 0.6007978
• Molar Refractivity: 35.8916 cm^3
• Polarizability: 12.094874 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant