1-[8-(trifluoromethyl)-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-2-yl]propan-2-amine

• ChemBase ID: 129824
• Molecular Formular: C14H16F3NO2
• Molecular Mass: 287.2775496
• Monoisotopic Mass: 287.11331342
• SMILES: c12OCCc1c(C(F)(F)F)c1OCCc1c2CC(C)N
• Canonical SMILES: CC(Cc1c2OCCc2c(c2c1CCO2)C(F)(F)F)N
• InChI: InChI=1S/C14H16F3NO2/c1-7(18)6-10-8-2-4-20-13(8)11(14(15,16)17)9-3-5-19-12(9)10/h7H,2-6,18H2,1H3
• InChIKey: KMWGSFWAZUVTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[8-(trifluoromethyl)-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8-trien-2-yl]propan-2-amine
• IUPAC Traditional name: tfmfly
• Synonyms: TFMFly

Database IDs

• CAS Number: 780744-19-6
• PubChem SID: 162224111
• PubChem CID: 10782206; 57507897
• Wikipedia Title: TFMFly

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5688385
• LogD (pH = 7.4): 0.04716988
• Log P: 2.4465334
• Molar Refractivity: 69.2245 cm^3
• Polarizability: 25.54919 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true