3,4,5-trifluorobenzene-1,2-diamine

• ChemBase ID: 97080
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: Nc1c(c(c(c(c1)F)F)F)N
• Canonical SMILES: Nc1cc(F)c(c(c1N)F)F
• InChI: InChI=1S/C6H5F3N2/c7-2-1-3(10)6(11)5(9)4(2)8/h1H,10-11H2
• InChIKey: WWDBSPRMQHYOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzene-1,2-diamine
• IUPAC Traditional name: 3,4,5-trifluorobenzene-1,2-diamine
• Synonyms: 3,4,5-Trifluorophenylen-1,2-diamine; 1,2-Diamino-3,4,5-trifluorobenzene

Database IDs

• MDL Number: MFCD01569524
• PubChem SID: 162083704
• PubChem CID: 2773958

CALCULATED PROPERTIES

• Acid pKa: 17.646605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74342525
• LogD (pH = 7.4): 0.7434988
• Log P: 0.7434997
• Molar Refractivity: 36.108 cm^3
• Polarizability: 11.981253 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant