3-(trifluoromethyl)oxanthren-1-amine

• ChemBase ID: 56015
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: c12Oc3c(Oc1cc(C(F)(F)F)cc2N)cccc3
• Canonical SMILES: Nc1cc(cc2c1Oc1ccccc1O2)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)7-5-8(17)12-11(6-7)18-9-3-1-2-4-10(9)19-12/h1-6H,17H2
• InChIKey: XMWPCMDAPYEYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)oxanthren-1-amine
• IUPAC Traditional name: 3-(trifluoromethyl)oxanthren-1-amine
• Synonyms: [3-(Trifluoromethyl)oxanthren-1-yl]amine

Database IDs

• MDL Number: MFCD10038762
• PubChem SID: 162060778
• PubChem CID: 16766682

CALCULATED PROPERTIES

• Acid pKa: 18.84989
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0494466
• LogD (pH = 7.4): 3.0494962
• Log P: 3.049497
• Molar Refractivity: 63.1557 cm^3
• Polarizability: 22.942898 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false