{3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methanamine

• ChemBase ID: 242058
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(F)(F)(F)COCc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)COCC(F)(F)F
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)7-15-6-9-3-1-2-8(4-9)5-14/h1-4H,5-7,14H2
• InChIKey: UTFSGAOQFVAVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methanamine
• Synonyms: {3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09741007
• PubChem SID: 164297968
• PubChem CID: 16794179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0549526
• LogD (pH = 7.4): -0.09207233
• Log P: 1.9298872
• Molar Refractivity: 51.5486 cm^3
• Polarizability: 19.183313 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%