3-(trifluoromethoxy)benzene-1,2-diamine

• ChemBase ID: 99912
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: Nc1c(c(ccc1)OC(F)(F)F)N
• Canonical SMILES: FC(Oc1cccc(c1N)N)(F)F
• InChI: InChI=1S/C7H7F3N2O/c8-7(9,10)13-5-3-1-2-4(11)6(5)12/h1-3H,11-12H2
• InChIKey: DGRRQMLGFKOEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzene-1,2-diamine
• IUPAC Traditional name: 3-(trifluoromethoxy)benzene-1,2-diamine
• Synonyms: 3-(Trifluoromethoxy)phenylene-1,2-diamine; 3-(Trifluoromethoxy)benzene-1,2-diamine 97%

Database IDs

• PubChem SID: 162105314
• PubChem CID: 14011577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7420796
• LogD (pH = 7.4): 1.7464495
• Log P: 1.7465055
• Molar Refractivity: 38.5291 cm^3
• Polarizability: 14.640454 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold