{4-[(2,2,2-trifluoroethoxy)methyl]phenyl}methanamine

• ChemBase ID: 252710
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(F)(F)(F)COCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)COCC(F)(F)F
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)7-15-6-9-3-1-8(5-14)2-4-9/h1-4H,5-7,14H2
• InChIKey: LTPONFIJNZHHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,2,2-trifluoroethoxy)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(2,2,2-trifluoroethoxy)methyl]phenyl}methanamine
• Synonyms: 1-{4-[(2,2,2-trifluoroethoxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08444503
• PubChem SID: 164308620
• PubChem CID: 16227394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0573993
• LogD (pH = 7.4): -0.11334645
• 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): 2.16

Product Information

• Purity: 95%