N-{1-[3-(trifluoromethyl)phenyl]ethyl}cyclopropanamine hydrochloride

• ChemBase ID: 260128
• Molecular Formular: C12H15ClF3N
• Molecular Mass: 265.7024096
• Monoisotopic Mass: 265.08451183
• SMILES: C(c1cc(C(NC2CC2)C)ccc1)(F)(F)F.Cl
• Canonical SMILES: CC(c1cccc(c1)C(F)(F)F)NC1CC1.Cl
• InChI: InChI=1S/C12H14F3N.ClH/c1-8(16-11-5-6-11)9-3-2-4-10(7-9)12(13,14)15;/h2-4,7-8,11,16H,5-6H2,1H3;1H
• InChIKey: IQTGQMCIDGZFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(trifluoromethyl)phenyl]ethyl}cyclopropanamine hydrochloride
• IUPAC Traditional name: N-{1-[3-(trifluoromethyl)phenyl]ethyl}cyclopropanamine hydrochloride
• Synonyms: N-{1-[3-(trifluoromethyl)phenyl]ethyl}cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD12197125
• PubChem SID: 164316038
• PubChem CID: 45791503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.14491615
• LogD (pH = 7.4): 1.3568522
• Log P: 3.2915826
• Molar Refractivity: 56.9097 cm^3
• Polarizability: 21.339212 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.056

Product Information

• Purity: 95%