[5-chloro-2-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 289007
• Molecular Formular: C8H7ClF3NO
• Molecular Mass: 225.5954896
• Monoisotopic Mass: 225.01682619
• SMILES: NCc1cc(Cl)ccc1OC(F)(F)F
• Canonical SMILES: NCc1cc(Cl)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H7ClF3NO/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3H,4,13H2
• InChIKey: JDHHWYYMKYZFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [5-chloro-2-(trifluoromethoxy)phenyl]methanamine
• Synonyms: (5-Chloro-2-(trifluoromethoxy)phenyl)methanamine

Database IDs

• CAS Number: 874821-50-8
• MDL Number: MFCD11519365
• PubChem SID: 180674538
• PubChem CID: 46835527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29432756
• LogD (pH = 7.4): 1.7423363
• Log P: 3.1341705
• Molar Refractivity: 42.4065 cm^3
• Polarizability: 17.564775 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%