4-(trifluoromethoxy)benzene-1,3-diamine

• ChemBase ID: 99248
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: O(c1ccc(cc1N)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)N)OC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O/c8-7(9,10)13-6-2-1-4(11)3-5(6)12/h1-3H,11-12H2
• InChIKey: BAFWFBOAYMQWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzene-1,3-diamine
• IUPAC Traditional name: 4-(trifluoromethoxy)benzene-1,3-diamine
• Synonyms: 1,3-Diamino-4-(trifluoromethoxy)benzene; 4-(Trifluoromethoxy)benzene-1,3-diamine

Database IDs

• CAS Number: 873055-90-4
• PubChem SID: 162085534
• PubChem CID: 24902286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6758666
• LogD (pH = 7.4): 1.7455403
• Log P: 1.7465055
• Molar Refractivity: 38.5291 cm^3
• Polarizability: 14.639476 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful