4-(1,1,2,2-tetrafluoroethoxy)benzene-1,3-diamine

• ChemBase ID: 96248
• Molecular Formular: C8H8F4N2O
• Molecular Mass: 224.1555328
• Monoisotopic Mass: 224.05727577
• SMILES: O(c1c(cc(cc1)N)N)C(C(F)F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)N)OC(C(F)F)(F)F
• InChI: InChI=1S/C8H8F4N2O/c9-7(10)8(11,12)15-6-2-1-4(13)3-5(6)14/h1-3,7H,13-14H2
• InChIKey: GZBDTUVDCDMCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,2,2-tetrafluoroethoxy)benzene-1,3-diamine
• IUPAC Traditional name: 4-(1,1,2,2-tetrafluoroethoxy)benzene-1,3-diamine
• Synonyms: 4-(1,1,2,2-tetrafluoroethoxy)benzene-1,3-diamine; 4-(1,1,2,2-Tetrafluoro-ethoxy)-benzene-1,3-diamine

Database IDs

• CAS Number: 61988-37-2
• MDL Number: MFCD00447489
• PubChem SID: 162082897
• PubChem CID: 737095

CALCULATED PROPERTIES

• Acid pKa: 18.811087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3828171
• LogD (pH = 7.4): 1.4709486
• Log P: 1.472197
• Molar Refractivity: 47.0475 cm^3
• Polarizability: 16.356028 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%