1-[3-(trifluoromethoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 236637
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(Oc1cc(C(N)C)ccc1)(F)(F)F.Cl
• Canonical SMILES: CC(c1cccc(c1)OC(F)(F)F)N.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12;/h2-6H,13H2,1H3;1H
• InChIKey: GILTYZBJXXHWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[3-(trifluoromethoxy)phenyl]ethanamine hydrochloride
• Synonyms: 1-[3-(trifluoromethoxy)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22196615
• PubChem SID: 164292547
• PubChem CID: 67511594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.051048182
• LogD (pH = 7.4): 0.79997426
• Log P: 2.9467008
• Molar Refractivity: 42.0205 cm^3
• Polarizability: 17.370958 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%