2-[2-(trifluoromethoxy)phenyl]aniline

• ChemBase ID: 97245
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: O(c1ccccc1c1ccccc1N)C(F)(F)F
• Canonical SMILES: Nc1ccccc1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)18-12-8-4-2-6-10(12)9-5-1-3-7-11(9)17/h1-8H,17H2
• InChIKey: AYVFXUXDUIPECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethoxy)phenyl]aniline
• IUPAC Traditional name: 2-[2-(trifluoromethoxy)phenyl]aniline
• Synonyms: 2-Amino-2'-(trifluoromethoxy)biphenyl

Database IDs

• CAS Number: 175676-54-7
• MDL Number: MFCD01073548
• PubChem SID: 162083856
• PubChem CID: 2735953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2202015
• LogD (pH = 7.4): 4.2226257
• Log P: 4.2226567
• Molar Refractivity: 58.9649 cm^3
• Polarizability: 24.064898 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-128°C/8-9mm

Safety Information

• Storage Warning: Irritant