2-(trifluoromethyl)-2H-1,3-benzodioxol-2-amine

• ChemBase ID: 275070
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C1(C(F)(F)F)(Oc2c(O1)cccc2)N
• Canonical SMILES: FC(C1(N)Oc2c(O1)cccc2)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-7(10,11)8(12)13-5-3-1-2-4-6(5)14-8/h1-4H,12H2
• InChIKey: DBWUPJGZOLJPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-2H-1,3-benzodioxol-2-amine
• IUPAC Traditional name: 2-(trifluoromethyl)-1,3-benzodioxol-2-amine
• Synonyms: 2-(trifluoromethyl)-2H-1,3-benzodioxol-2-amine

Database IDs

• MDL Number: MFCD00725069
• PubChem SID: 164330980
• PubChem CID: 15033371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2786424
• LogD (pH = 7.4): 2.2787135
• Log P: 2.2787144
• Molar Refractivity: 41.2104 cm^3
• Polarizability: 15.672539 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.989

Product Information

• Purity: 95%