3-nitro-5-[3-(trifluoromethyl)phenoxy]aniline

• ChemBase ID: 34445
• Molecular Formular: C13H9F3N2O3
• Molecular Mass: 298.2173696
• Monoisotopic Mass: 298.05652682
• SMILES: c1(cc(cc(c1)N)Oc1cc(ccc1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(Oc2cccc(c2)C(F)(F)F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9F3N2O3/c14-13(15,16)8-2-1-3-11(4-8)21-12-6-9(17)5-10(7-12)18(19)20/h1-7H,17H2
• InChIKey: HHPUZYMJECRKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-[3-(trifluoromethyl)phenoxy]aniline
• IUPAC Traditional name: 3-nitro-5-[3-(trifluoromethyl)phenoxy]aniline
• Synonyms: 3-Nitro-5-[3-(trifluoromethyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD04969805
• PubChem SID: 160997752
• PubChem CID: 4885556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4624045
• LogD (pH = 7.4): 3.4624393
• Log P: 3.4624398
• Molar Refractivity: 70.2976 cm^3
• Polarizability: 24.908121 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false